N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C80H73F2N9O9 — CID 157109564

About N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 157109564) has the molecular formula C80H73F2N9O9 and a molecular weight of 1342.51 g/mol. Its IUPAC name is N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
• PubChem CID: 157109564
• Molecular Formula: C80H73F2N9O9
• Molecular Weight: 1342.51 g/mol
• Exact Mass: 1341.55
• IUPAC Name: N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
• SMILES: N#CCC(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)C4CC4)c3)cc2C#N)C(F)(F)C1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)c2)ccc1OC1CCOCC1
• InChI: InChI=1S/C28H26N2O3.C27H25N3O3.C25H22F2N4O3/c29-18-22-15-21(9-10-27(22)33-24-11-13-32-14-12-24)20-7-4-8-23(16-20)30-28(31)26-17-25(26)19-5-2-1-3-6-19;28-16-21-13-19(6-7-26(21)33-23-8-11-32-12-9-23)18-3-1-5-22(14-18)30-27(31)25-15-24(25)20-4-2-10-29-17-20;26-25(27)15-31(23(32)8-10-28)11-9-22(25)34-21-7-6-18(12-19(21)14-29)17-2-1-3-20(13-17)30-24(33)16-4-5-16/h1-10,15-16,24-26H,11-14,17H2,(H,30,31);1-7,10,13-14,17,23-25H,8-9,11-12,15H2,(H,30,31);1-3,6-7,12-13,16,22H,4-5,8-9,11,15H2,(H,30,33)/t25-,26+;24-,25+;22-/m010/s1
• InChIKey: AGRNSJQWSMKTEP-PVJSEUBMSA-N
• XLogP: 14.55
• TPSA: 261.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.51
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

The IUPAC name of N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 157109564) is N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

The canonical SMILES for N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is N#CCC(=O)N1CC[C@H](Oc2ccc(-c3cccc(NC(=O)C4CC4)c3)cc2C#N)C(F)(F)C1.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)c2)ccc1OC1CCOCC1.

What is the InChIKey of N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

The InChIKey is AGRNSJQWSMKTEP-PVJSEUBMSA-N. The full InChI is InChI=1S/C28H26N2O3.C27H25N3O3.C25H22F2N4O3/c29-18-22-15-21(9-10-27(22)33-24-11-13-32-14-12-24)20-7-4-8-23(16-20)30-28(31)26-17-25(26)19-5-2-1-3-6-19;28-16-21-13-19(6-7-26(21)33-23-8-11-32-12-9-23)18-3-1-5-22(14-18)30-27(31)25-15-24(25)20-4-2-10-29-17-20;26-25(27)15-31(23(32)8-10-28)11-9-22(25)34-21-7-6-18(12-19(21)14-29)17-2-1-3-20(13-17)30-24(33)16-4-5-16/h1-10,15-16,24-26H,11-14,17H2,(H,30,31);1-7,10,13-14,17,23-25H,8-9,11-12,15H2,(H,30,31);1-3,6-7,12-13,16,22H,4-5,8-9,11,15H2,(H,30,33)/t25-,26+;24-,25+;22-/m010/s1.

What are the key properties of N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 1342.51 g/mol, XLogP of 14.55, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;trans-(1S,2S)-N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 157109564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).