N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C76H74F3N13O11 — CID 157288125

About N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 157288125) has the molecular formula C76H74F3N13O11 and a molecular weight of 1402.50 g/mol. Its IUPAC name is N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 157288125
• Molecular Formula: C76H74F3N13O11
• Molecular Weight: 1402.50 g/mol
• Exact Mass: 1401.56
• IUPAC Name: N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C28H27F2N5O4.C26H25FN6O4.C22H22N2O3/c1-34-14-20(13-32-34)22-11-23(22)27(38)33-21-4-2-3-17(10-21)18-5-6-24(19(9-18)12-31)39-25-7-8-35(26(37)15-36)16-28(25,29)30;27-21-12-33(24(35)13-34)7-6-23(21)37-22-5-4-16(8-17(22)11-28)15-2-1-3-18(9-15)31-26(36)20-10-19(20)25-29-14-30-32-25;23-14-18-12-17(6-7-21(18)27-20-8-10-26-11-9-20)16-2-1-3-19(13-16)24-22(25)15-4-5-15/h2-6,9-10,13-14,22-23,25,36H,7-8,11,15-16H2,1H3,(H,33,38);1-5,8-9,14,19-21,23,34H,6-7,10,12-13H2,(H,31,36)(H,29,30,32);1-3,6-7,12-13,15,20H,4-5,8-11H2,(H,24,25)/t22-,23+,25-;19?,20?,21-,23+;/m01./s1
• InChIKey: BAMDJKSROGEZPA-XHNPNLANSA-N
• XLogP: 9.84
• TPSA: 336.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1402.50
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 157288125) is N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

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

The canonical SMILES for N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

What is the InChIKey of N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is BAMDJKSROGEZPA-XHNPNLANSA-N. The full InChI is InChI=1S/C28H27F2N5O4.C26H25FN6O4.C22H22N2O3/c1-34-14-20(13-32-34)22-11-23(22)27(38)33-21-4-2-3-17(10-21)18-5-6-24(19(9-18)12-31)39-25-7-8-35(26(37)15-36)16-28(25,29)30;27-21-12-33(24(35)13-34)7-6-23(21)37-22-5-4-16(8-17(22)11-28)15-2-1-3-18(9-15)31-26(36)20-10-19(20)25-29-14-30-32-25;23-14-18-12-17(6-7-21(18)27-20-8-10-26-11-9-20)16-2-1-3-19(13-16)24-22(25)15-4-5-15/h2-6,9-10,13-14,22-23,25,36H,7-8,11,15-16H2,1H3,(H,33,38);1-5,8-9,14,19-21,23,34H,6-7,10,12-13H2,(H,31,36)(H,29,30,32);1-3,6-7,12-13,15,20H,4-5,8-11H2,(H,24,25)/t22-,23+,25-;19?,20?,21-,23+;/m01./s1.

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

N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1402.50 g/mol, XLogP of 9.84, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide;N-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]cyclopropanecarboxamide;trans-(1R,2R)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157288125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).