3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C100H107F3N18O8 — CID 160719735

IUPAC3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3ccc(C(N)=O)cc3)C2)cn1.CN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)C2)cn1.CN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3cccc(C(N)=O)c3)C2)cn1.COc1ccc(C(=O)N2CCCC(c3ccccc3-c3cnc(N(C)C)nc3)C2)cc1
InChIInChI=1S/C25H25F3N4O2.2C25H27N5O2.C25H28N4O2/c1-31(2)24-29-14-19(15-30-24)22-8-4-3-7-21(22)18-6-5-13-32(16-18)23(33)17-9-11-20(12-10-17)34-25(26,27)28;1-29(2)25-27-14-20(15-28-25)22-11-4-3-10-21(22)19-9-6-12-30(16-19)24(32)18-8-5-7-17(13-18)23(26)31;1-29(2)25-27-14-20(15-28-25)22-8-4-3-7-21(22)19-6-5-13-30(16-19)24(32)18-11-9-17(10-12-18)23(26)31;1-28(2)25-26-15-20(16-27-25)23-9-5-4-8-22(23)19-7-6-14-29(17-19)24(30)18-10-12-21(31-3)13-11-18/h3-4,7-12,14-15,18H,5-6,13,16H2,1-2H3;3-5,7-8,10-11,13-15,19H,6,9,12,16H2,1-2H3,(H2,26,31);3-4,7-12,14-15,19H,5-6,13,16H2,1-2H3,(H2,26,31);4-5,8-13,15-16,19H,6-7,14,17H2,1-3H3
InChIKeyRSYDAXOXOVYJED-UHFFFAOYSA-N
MW1746.07 g/mol
LogP16.02
Rot. Bonds20

About 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 160719735) has the molecular formula C100H107F3N18O8 and a molecular weight of 1746.07 g/mol. Its IUPAC name is 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID160719735
Molecular FormulaC100H107F3N18O8
Molecular Weight1746.07 g/mol
Exact Mass1744.85
IUPAC Name3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3ccc(C(N)=O)cc3)C2)cn1.CN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)C2)cn1.CN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3cccc(C(N)=O)c3)C2)cn1.COc1ccc(C(=O)N2CCCC(c3ccccc3-c3cnc(N(C)C)nc3)C2)cc1
InChIInChI=1S/C25H25F3N4O2.2C25H27N5O2.C25H28N4O2/c1-31(2)24-29-14-19(15-30-24)22-8-4-3-7-21(22)18-6-5-13-32(16-18)23(33)17-9-11-20(12-10-17)34-25(26,27)28;1-29(2)25-27-14-20(15-28-25)22-11-4-3-10-21(22)19-9-6-12-30(16-19)24(32)18-8-5-7-17(13-18)23(26)31;1-29(2)25-27-14-20(15-28-25)22-8-4-3-7-21(22)19-6-5-13-30(16-19)24(32)18-11-9-17(10-12-18)23(26)31;1-28(2)25-26-15-20(16-27-25)23-9-5-4-8-22(23)19-7-6-14-29(17-19)24(30)18-10-12-21(31-3)13-11-18/h3-4,7-12,14-15,18H,5-6,13,16H2,1-2H3;3-5,7-8,10-11,13-15,19H,6,9,12,16H2,1-2H3,(H2,26,31);3-4,7-12,14-15,19H,5-6,13,16H2,1-2H3,(H2,26,31);4-5,8-13,15-16,19H,6-7,14,17H2,1-3H3
InChIKeyRSYDAXOXOVYJED-UHFFFAOYSA-N
XLogP16.02
TPSA301.96 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001746.07
LogP ≤ 516.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

[3-[2-[2-(Dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 90659742
[3-[2-[2-(Dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 117902283
[3-[2-[2-(Dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 117902679
[3-[2-(2-Methoxypyrimidin-5-yl)phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 117902696
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2,4-difluorophenyl)methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-ethyl-N-methylbenzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 157241863
4-(2-Chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde
CID 157444042
(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(2-methylphenyl)-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 157772268
4-[2-[[2-(5-Carbamoyl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2,4-dimethyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 158362234
2-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone;2-[3-[[4-(4-methylphenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide;4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]benzamide;2-[3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone
CID 159106898
1,2-dimethyl-4-propan-2-ylbenzene;N,N-dimethyl-5-propan-2-ylpyrimidin-2-amine;1-ethyl-2-propan-2-ylbenzene;(2-fluoro-5-propan-2-ylphenyl)-piperidin-1-ylmethanone;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;2-propan-2-ylnaphthalene;6-propan-2-ylquinoline;1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 159556190
N-[4-[chloro(difluoro)methoxy]phenyl]-6-(oxan-4-yloxy)-5-pyrimidin-5-ylpyridine-3-carboxamide;4-methoxy-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;methyl 2-pyrimidin-5-yl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzoate
CID 160496403
3-[4-[3-(1,1-Difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
CID 160656148

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 160719735) is 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is CN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3ccc(C(N)=O)cc3)C2)cn1.CN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)C2)cn1.CN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3cccc(C(N)=O)c3)C2)cn1.COc1ccc(C(=O)N2CCCC(c3ccccc3-c3cnc(N(C)C)nc3)C2)cc1.
What is the InChIKey of 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is RSYDAXOXOVYJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2.2C25H27N5O2.C25H28N4O2/c1-31(2)24-29-14-19(15-30-24)22-8-4-3-7-21(22)18-6-5-13-32(16-18)23(33)17-9-11-20(12-10-17)34-25(26,27)28;1-29(2)25-27-14-20(15-28-25)22-11-4-3-10-21(22)19-9-6-12-30(16-19)24(32)18-8-5-7-17(13-18)23(26)31;1-29(2)25-27-14-20(15-28-25)22-8-4-3-7-21(22)19-6-5-13-30(16-19)24(32)18-11-9-17(10-12-18)23(26)31;1-28(2)25-26-15-20(16-27-25)23-9-5-4-8-22(23)19-7-6-14-29(17-19)24(30)18-10-12-21(31-3)13-11-18/h3-4,7-12,14-15,18H,5-6,13,16H2,1-2H3;3-5,7-8,10-11,13-15,19H,6,9,12,16H2,1-2H3,(H2,26,31);3-4,7-12,14-15,19H,5-6,13,16H2,1-2H3,(H2,26,31);4-5,8-13,15-16,19H,6-7,14,17H2,1-3H3.
What are the key properties of 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 1746.07 g/mol, XLogP of 16.02, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;4-[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidine-1-carbonyl]benzamide;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 160719735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).