(3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

C32H30F5N3O3 — CID 57393728

About (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (PubChem CID 57393728) has the molecular formula C32H30F5N3O3 and a molecular weight of 599.60 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 57393728
• Molecular Formula: C32H30F5N3O3
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.22
• IUPAC Name: (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
• SMILES: O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(OC(F)F)cc2)c2cccc(F)c12)C1CC1
• InChI: InChI=1S/C32H30F5N3O3/c33-25-11-6-21(14-27(25)35)32(42)12-13-38-15-24(32)30(41)40(22-7-8-22)18-20-17-39(28-3-1-2-26(34)29(20)28)16-19-4-9-23(10-5-19)43-31(36)37/h1-6,9-11,14,17,22,24,31,38,42H,7-8,12-13,15-16,18H2/t24-,32+/m1/s1
• InChIKey: XHUFNAKJPMHBAE-QNLPTKCRSA-N
• XLogP: 5.70
• TPSA: 66.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (CID 57393728) is (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(OC(F)F)cc2)c2cccc(F)c12)C1CC1.

What is the InChIKey of (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

The InChIKey is XHUFNAKJPMHBAE-QNLPTKCRSA-N. The full InChI is InChI=1S/C32H30F5N3O3/c33-25-11-6-21(14-27(25)35)32(42)12-13-38-15-24(32)30(41)40(22-7-8-22)18-20-17-39(28-3-1-2-26(34)29(20)28)16-19-4-9-23(10-5-19)43-31(36)37/h1-6,9-11,14,17,22,24,31,38,42H,7-8,12-13,15-16,18H2/t24-,32+/m1/s1.

What are the key properties of (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?

(3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide has a molecular weight of 599.60 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57393728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).