tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide

C60H69F6N9O4 — CID 158252979

IUPACtert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCC(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.CC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C33H39F3N4O3.C27H30F3N5O/c1-20(29(37)41)26-8-6-5-7-23(26)15-18-28-27(33(34,35)36)19-38-31(40-28)39-25-16-13-22(14-17-25)21-9-11-24(12-10-21)30(42)43-32(2,3)4;1-17(25(31)36)22-5-3-2-4-20(22)8-11-24-23(27(28,29)30)16-33-26(35-24)34-21-9-6-18(7-10-21)19-12-14-32-15-13-19/h5-8,13-14,16-17,19-21,24H,9-12,15,18H2,1-4H3,(H2,37,41)(H,38,39,40);2-7,9-10,16-17,19,32H,8,11-15H2,1H3,(H2,31,36)(H,33,34,35)
InChIKeyGGYCHDXFLQSBSK-UHFFFAOYSA-N
MW1094.26 g/mol
LogP12.31
Rot. Bonds17

About tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide

tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (PubChem CID 158252979) has the molecular formula C60H69F6N9O4 and a molecular weight of 1094.26 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
PubChem CID158252979
Molecular FormulaC60H69F6N9O4
Molecular Weight1094.26 g/mol
Exact Mass1093.54
IUPAC Nametert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCC(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.CC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C33H39F3N4O3.C27H30F3N5O/c1-20(29(37)41)26-8-6-5-7-23(26)15-18-28-27(33(34,35)36)19-38-31(40-28)39-25-16-13-22(14-17-25)21-9-11-24(12-10-21)30(42)43-32(2,3)4;1-17(25(31)36)22-5-3-2-4-20(22)8-11-24-23(27(28,29)30)16-33-26(35-24)34-21-9-6-18(7-10-21)19-12-14-32-15-13-19/h5-8,13-14,16-17,19-21,24H,9-12,15,18H2,1-4H3,(H2,37,41)(H,38,39,40);2-7,9-10,16-17,19,32H,8,11-15H2,1H3,(H2,31,36)(H,33,34,35)
InChIKeyGGYCHDXFLQSBSK-UHFFFAOYSA-N
XLogP12.31
TPSA200.13 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.26
LogP ≤ 512.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide with MolForge

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Related Compounds

2-(2-(2-(2-((2-Ethyl-4-(piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60162246
2-(2-(2-(2-((4-(Piperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164586
2-(2-(2-(2-((4-(1-Methylpiperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164587
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164696
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 68282490
2-(2-(2-(2-((4-(1-Ethylpiperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 71209362
2-(2-(2-(2-((2-Fluoro-4-(1-methylpiperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60162378
2-(4-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)pyrimidin-5-yl)acetamide
CID 68282695
2-(2-(2-(2-((4-(1-Methylpiperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 71209091
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)butanamide
CID 73296286
(2R)-2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide
CID 89995318
(2S)-2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]butanamide
CID 89995319

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (CID 158252979) is tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is CC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCC(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.CC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The InChIKey is GGYCHDXFLQSBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O3.C27H30F3N5O/c1-20(29(37)41)26-8-6-5-7-23(26)15-18-28-27(33(34,35)36)19-38-31(40-28)39-25-16-13-22(14-17-25)21-9-11-24(12-10-21)30(42)43-32(2,3)4;1-17(25(31)36)22-5-3-2-4-20(22)8-11-24-23(27(28,29)30)16-33-26(35-24)34-21-9-6-18(7-10-21)19-12-14-32-15-13-19/h5-8,13-14,16-17,19-21,24H,9-12,15,18H2,1-4H3,(H2,37,41)(H,38,39,40);2-7,9-10,16-17,19,32H,8,11-15H2,1H3,(H2,31,36)(H,33,34,35).
What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide has a molecular weight of 1094.26 g/mol, XLogP of 12.31, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxylate;2-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is sourced from PubChem (CID 158252979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).