(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

C28H27F3N4O3 — CID 57400698

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57400698) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 57400698
• Molecular Formula: C28H27F3N4O3
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.20
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• SMILES: O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccon2)c2cccc(F)c12)C1CC1
• InChI: InChI=1S/C28H27F3N4O3/c29-22-7-4-18(12-24(22)31)28(37)9-10-32-13-21(28)27(36)35(20-5-6-20)15-17-14-34(16-19-8-11-38-33-19)25-3-1-2-23(30)26(17)25/h1-4,7-8,11-12,14,20-21,32,37H,5-6,9-10,13,15-16H2/t21-,28+/m1/s1
• InChIKey: IYTSDTLEKPMRCI-PIKZIKFNSA-N
• XLogP: 4.08
• TPSA: 83.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57400698) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccon2)c2cccc(F)c12)C1CC1.

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

The InChIKey is IYTSDTLEKPMRCI-PIKZIKFNSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c29-22-7-4-18(12-24(22)31)28(37)9-10-32-13-21(28)27(36)35(20-5-6-20)15-17-14-34(16-19-8-11-38-33-19)25-3-1-2-23(30)26(17)25/h1-4,7-8,11-12,14,20-21,32,37H,5-6,9-10,13,15-16H2/t21-,28+/m1/s1.

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 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)-N-[[4-fluoro-1-(1,2-oxazol-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57400698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).