cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide

C78H72F2N14O11 — CID 158743198

About cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 158743198) has the molecular formula C78H72F2N14O11 and a molecular weight of 1419.52 g/mol. Its IUPAC name is cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 158743198
• Molecular Formula: C78H72F2N14O11
• Molecular Weight: 1419.52 g/mol
• Exact Mass: 1418.55
• IUPAC Name: cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide
• SMILES: N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cnco3)c2)ccc1OC1CCOCC1
• InChI: InChI=1S/C30H28FN3O4.C24H22FN7O3.C24H22N4O4/c31-26-17-34(29(36)18-35)12-11-28(26)38-27-10-9-21(13-22(27)16-32)20-7-4-8-23(14-20)33-30(37)25-15-24(25)19-5-2-1-3-6-19;25-18-12-32(24(34)22-28-13-29-31-22)8-6-21(18)35-20-4-3-15(9-16(20)11-26)19-10-17(5-7-27-19)30-23(33)14-1-2-14;25-12-17-9-15(1-2-21(17)32-18-4-7-30-8-5-18)16-3-6-27-23(10-16)28-24(29)20-11-19(20)22-13-26-14-31-22/h1-10,13-14,24-26,28,35H,11-12,15,17-18H2,(H,33,37);3-5,7,9-10,13-14,18,21H,1-2,6,8,12H2,(H,27,30,33)(H,28,29,31);1-3,6,9-10,13-14,18-20H,4-5,7-8,11H2,(H,27,28,29)/t24-,25-,26-,28+;18-,21+;19-,20-/m111/s1
• InChIKey: IMOFGJLXGZFHHS-ZNIUSYETSA-N
• XLogP: 10.90
• TPSA: 349.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.52
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide (CID 158743198) is cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide is N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F.N#Cc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3cnco3)c2)ccc1OC1CCOCC1.

What is the InChIKey of cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is IMOFGJLXGZFHHS-ZNIUSYETSA-N. The full InChI is InChI=1S/C30H28FN3O4.C24H22FN7O3.C24H22N4O4/c31-26-17-34(29(36)18-35)12-11-28(26)38-27-10-9-21(13-22(27)16-32)20-7-4-8-23(14-20)33-30(37)25-15-24(25)19-5-2-1-3-6-19;25-18-12-32(24(34)22-28-13-29-31-22)8-6-21(18)35-20-4-3-15(9-16(20)11-26)19-10-17(5-7-27-19)30-23(33)14-1-2-14;25-12-17-9-15(1-2-21(17)32-18-4-7-30-8-5-18)16-3-6-27-23(10-16)28-24(29)20-11-19(20)22-13-26-14-31-22/h1-10,13-14,24-26,28,35H,11-12,15,17-18H2,(H,33,37);3-5,7,9-10,13-14,18,21H,1-2,6,8,12H2,(H,27,30,33)(H,28,29,31);1-3,6,9-10,13-14,18-20H,4-5,7-8,11H2,(H,27,28,29)/t24-,25-,26-,28+;18-,21+;19-,20-/m111/s1.

What are the key properties of cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide?

cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 1419.52 g/mol, XLogP of 10.90, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide;N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(1,3-oxazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 158743198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).