tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid

C79H80ClF3N12O12 — CID 160940985

IUPACtert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC(c2ncc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.NC(=O)c1cnc(C2CCNCC2)nc1-c1ccc(Oc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N4O4.C25H24N4O3.C22H22N4O2.C3H3ClO.C2HF3O2/c1-27(2,3)35-26(33)31-15-13-19(14-16-31)25-29-17-22(24(28)32)23(30-25)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;1-2-22(30)29-14-12-18(13-15-29)25-27-16-21(24(26)31)23(28-25)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19;23-21(27)19-14-25-22(16-10-12-24-13-11-16)26-20(19)15-6-8-18(9-7-15)28-17-4-2-1-3-5-17;1-2-3(4)5;3-2(4,5)1(6)7/h4-12,17,19H,13-16H2,1-3H3,(H2,28,32);2-11,16,18H,1,12-15H2,(H2,26,31);1-9,14,16,24H,10-13H2,(H2,23,27);2H,1H2;(H,6,7)
InChIKeyNIHJFMQXQDEKFU-UHFFFAOYSA-N
MW1482.03 g/mol
LogP14.15
Rot. Bonds17

About tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid

tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid (PubChem CID 160940985) has the molecular formula C79H80ClF3N12O12 and a molecular weight of 1482.03 g/mol. Its IUPAC name is tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
PubChem CID160940985
Molecular FormulaC79H80ClF3N12O12
Molecular Weight1482.03 g/mol
Exact Mass1480.57
IUPAC Nametert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC(c2ncc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.NC(=O)c1cnc(C2CCNCC2)nc1-c1ccc(Oc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N4O4.C25H24N4O3.C22H22N4O2.C3H3ClO.C2HF3O2/c1-27(2,3)35-26(33)31-15-13-19(14-16-31)25-29-17-22(24(28)32)23(30-25)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;1-2-22(30)29-14-12-18(13-15-29)25-27-16-21(24(26)31)23(28-25)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19;23-21(27)19-14-25-22(16-10-12-24-13-11-16)26-20(19)15-6-8-18(9-7-15)28-17-4-2-1-3-5-17;1-2-3(4)5;3-2(4,5)1(6)7/h4-12,17,19H,13-16H2,1-3H3,(H2,28,32);2-11,16,18H,1,12-15H2,(H2,26,31);1-9,14,16,24H,10-13H2,(H2,23,27);2H,1H2;(H,6,7)
InChIKeyNIHJFMQXQDEKFU-UHFFFAOYSA-N
XLogP14.15
TPSA350.55 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001482.03
LogP ≤ 514.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[4-[(4-Tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 87417686
3-[4-[4-(1,1-Difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
CID 157402649
4-(3,4-dimethoxyphenyl)-N-pyridin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide;4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carbonyl chloride;4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid;pyridin-4-amine
CID 157598056
20,20-dimethyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaene;(16S)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one;(16R)-16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one;16,20,20-trimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
CID 157792393
2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide
CID 157904809
4-[4-[4-(1,1-Difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;bis(4-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid);4-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
CID 157950491
N-cyclohexyl-N,3-dimethylbutanamide;N-cyclohexyl-3-methylbutanamide;cyclohexyl 3-methylbutanoate;5-(2,3-dimethylbutyl)-2-methylpyridine;bis(N,3-dimethyl-N-(3-methylbutyl)butanamide);5-(2,4-dimethylpentan-2-yl)-2-methylpyridine;1-fluoro-4-[1-(2-methylpropyl)cyclopropyl]benzene;(4-fluorophenyl) 3-methylbutanoate;1-(4-fluorophenyl)-3-methylbutan-1-one;3-methylbutyl 3-methylbutanoate;5-(3-methylbutyl)-2-(trifluoromethyl)pyrimidine;methyl 3-methylbutanoate;3-methyl-1-(6-methyl-3-pyridinyl)butan-1-one;4-methylpentylbenzene;2-methyl-5-(2,2,3-trimethylbutyl)pyridine;propan-2-yl 3-methylbutanoate
CID 157954577
N-cyclohexyl-N,3-dimethylbutanamide;bis(N-cyclohexyl-3-methylbutanamide);5-(2,3-dimethylbutyl)-2-methylpyridine;N,3-dimethyl-N-(3-methylbutyl)butanamide;5-(2,4-dimethylpentan-2-yl)-2-methylpyridine;1-fluoro-4-[1-(2-methylpropyl)cyclopropyl]benzene;(4-fluorophenyl) 3-methylbutanoate;1-(4-fluorophenyl)-3-methylbutan-1-one;3-methylbutyl 3-methylbutanoate;5-(3-methylbutyl)-2-(trifluoromethyl)pyrimidine;methyl 3-methylbutanoate;1-methyl-4-(3-methylbutyl)benzene;2-methyl-5-(3-methylbutyl)pyrimidine;3-methyl-1-(6-methyl-3-pyridinyl)butan-1-one;4-methyl-1-(6-methyl-3-pyridinyl)pentan-3-one;3-methyl-1-phenylbutan-1-one;2-methyl-5-(2,2,3-trimethylbutyl)pyridine
CID 158164934
tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
CID 159190729
tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;2,4-dichloropyrimidine-5-carbonyl chloride;2,4-dichloropyrimidine-5-carboxamide;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;methane;methanol;(4-phenoxyphenyl)boronic acid;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
CID 159525626
N-cyclohexyl-N,3-dimethylbutanamide;N-cyclohexyl-3-methylbutanamide;cyclohexyl 3-methylbutanoate;5-(2,3-dimethylbutyl)-2-methylpyridine;bis(N,3-dimethyl-N-(3-methylbutyl)butanamide);5-(2,4-dimethylpentan-2-yl)-2-methylpyridine;1-fluoro-4-[1-(2-methylpropyl)cyclopropyl]benzene;(4-fluorophenyl) 3-methylbutanoate;1-(4-fluorophenyl)-3-methylbutan-1-one;3-methylbutyl 3-methylbutanoate;5-(3-methylbutyl)-2-(trifluoromethyl)pyrimidine;methyl 3-methylbutanoate;1-methyl-4-(3-methylbutyl)benzene;2-methyl-5-(3-methylbutyl)pyrimidine;3-methyl-1-(6-methyl-3-pyridinyl)butan-1-one;4-methyl-1-(6-methyl-3-pyridinyl)pentan-3-one;4-methylpentylbenzene;2-methyl-5-(2,2,3-trimethylbutyl)pyridine;propan-2-yl 3-methylbutanoate
CID 159554231
6-(butylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(butylamino)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(butylamino)-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(butylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[butyl(methyl)amino]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[butyl(methyl)amino]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-methyl-3-pyridinyl)-6-(propylamino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 159709943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid (CID 160940985) is tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid is C=CC(=O)Cl.C=CC(=O)N1CCC(c2ncc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.NC(=O)c1cnc(C2CCNCC2)nc1-c1ccc(Oc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The InChIKey is NIHJFMQXQDEKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4.C25H24N4O3.C22H22N4O2.C3H3ClO.C2HF3O2/c1-27(2,3)35-26(33)31-15-13-19(14-16-31)25-29-17-22(24(28)32)23(30-25)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;1-2-22(30)29-14-12-18(13-15-29)25-27-16-21(24(26)31)23(28-25)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19;23-21(27)19-14-25-22(16-10-12-24-13-11-16)26-20(19)15-6-8-18(9-7-15)28-17-4-2-1-3-5-17;1-2-3(4)5;3-2(4,5)1(6)7/h4-12,17,19H,13-16H2,1-3H3,(H2,28,32);2-11,16,18H,1,12-15H2,(H2,26,31);1-9,14,16,24H,10-13H2,(H2,23,27);2H,1H2;(H,6,7).
What are the key properties of tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid has a molecular weight of 1482.03 g/mol, XLogP of 14.15, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]piperidine-1-carboxylate;4-(4-phenoxyphenyl)-2-piperidin-4-ylpyrimidine-5-carboxamide;4-(4-phenoxyphenyl)-2-(1-prop-2-enoylpiperidin-4-yl)pyrimidine-5-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160940985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).