cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide

C32H41FN4O3 — CID 66616007

About cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide

cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide (PubChem CID 66616007) has the molecular formula C32H41FN4O3 and a molecular weight of 548.70 g/mol. Its IUPAC name is cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
• PubChem CID: 66616007
• Molecular Formula: C32H41FN4O3
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.32
• IUPAC Name: cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide
• SMILES: CN[C@@H]1CC[C@H](C(=O)NC(CCc2ccccc2)C(=O)N2CCC(N3C(=O)C(C)(C)c4cc(F)ccc43)CC2)C1
• InChI: InChI=1S/C32H41FN4O3/c1-32(2)26-20-23(33)11-14-28(26)37(31(32)40)25-15-17-36(18-16-25)30(39)27(13-9-21-7-5-4-6-8-21)35-29(38)22-10-12-24(19-22)34-3/h4-8,11,14,20,22,24-25,27,34H,9-10,12-13,15-19H2,1-3H3,(H,35,38)/t22-,24+,27?/m0/s1
• InChIKey: VRJIOABCAYXELE-KRDULZAISA-N
• XLogP: 3.95
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide (CID 66616007) is cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide is CN[C@@H]1CC[C@H](C(=O)NC(CCc2ccccc2)C(=O)N2CCC(N3C(=O)C(C)(C)c4cc(F)ccc43)CC2)C1.

What is the InChIKey of cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?

The InChIKey is VRJIOABCAYXELE-KRDULZAISA-N. The full InChI is InChI=1S/C32H41FN4O3/c1-32(2)26-20-23(33)11-14-28(26)37(31(32)40)25-15-17-36(18-16-25)30(39)27(13-9-21-7-5-4-6-8-21)35-29(38)22-10-12-24(19-22)34-3/h4-8,11,14,20,22,24-25,27,34H,9-10,12-13,15-19H2,1-3H3,(H,35,38)/t22-,24+,27?/m0/s1.

What are the key properties of cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide?

cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide has a molecular weight of 548.70 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 66616007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).