(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide

C34H35F4N3O4 — CID 53307874

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 53307874) has the molecular formula C34H35F4N3O4 and a molecular weight of 625.66 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 53307874
• Molecular Formula: C34H35F4N3O4
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.26
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide
• SMILES: O=C([C@H]1CNCC[C@]1(OCC(O)CO)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1
• InChI: InChI=1S/C34H35F4N3O4/c35-24-4-1-3-21(13-24)16-40-17-22(32-29(37)5-2-6-31(32)40)18-41(25-8-9-25)33(44)27-15-39-12-11-34(27,45-20-26(43)19-42)23-7-10-28(36)30(38)14-23/h1-7,10,13-14,17,25-27,39,42-43H,8-9,11-12,15-16,18-20H2/t26?,27-,34+/m1/s1
• InChIKey: SWMZTVYJBYTXIJ-QZCNEVKDSA-N
• XLogP: 4.61
• TPSA: 86.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide (CID 53307874) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide is O=C([C@H]1CNCC[C@]1(OCC(O)CO)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1.

What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide?

The InChIKey is SWMZTVYJBYTXIJ-QZCNEVKDSA-N. The full InChI is InChI=1S/C34H35F4N3O4/c35-24-4-1-3-21(13-24)16-40-17-22(32-29(37)5-2-6-31(32)40)18-41(25-8-9-25)33(44)27-15-39-12-11-34(27,45-20-26(43)19-42)23-7-10-28(36)30(38)14-23/h1-7,10,13-14,17,25-27,39,42-43H,8-9,11-12,15-16,18-20H2/t26?,27-,34+/m1/s1.

What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide?

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 625.66 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 53307874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).