N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide

C32H37F4N3O4 — CID 10240086

About N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide

N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 10240086) has the molecular formula C32H37F4N3O4 and a molecular weight of 603.66 g/mol. Its IUPAC name is N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 10240086
• Molecular Formula: C32H37F4N3O4
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.27
• IUPAC Name: N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
• SMILES: C[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(N2CCCC2=O)c1F)C(=O)NC1CC2CCC1C2
• InChI: InChI=1S/C32H37F4N3O4/c1-18(30(42)37-24-15-20-9-10-21(24)13-20)12-27(40)25(14-19-6-3-2-4-7-19)38-31(43)23-16-22(32(34,35)36)17-26(29(23)33)39-11-5-8-28(39)41/h2-4,6-7,16-18,20-21,24-25,27,40H,5,8-15H2,1H3,(H,37,42)(H,38,43)/t18-,20?,21?,24?,25?,27+/m1/s1
• InChIKey: STJQNJREMJPCCI-YZSGENICSA-N
• XLogP: 5.00
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide (CID 10240086) is N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide is C[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(N2CCCC2=O)c1F)C(=O)NC1CC2CCC1C2.

What is the InChIKey of N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide?

The InChIKey is STJQNJREMJPCCI-YZSGENICSA-N. The full InChI is InChI=1S/C32H37F4N3O4/c1-18(30(42)37-24-15-20-9-10-21(24)13-20)12-27(40)25(14-19-6-3-2-4-7-19)38-31(43)23-16-22(32(34,35)36)17-26(29(23)33)39-11-5-8-28(39)41/h2-4,6-7,16-18,20-21,24-25,27,40H,5,8-15H2,1H3,(H,37,42)(H,38,43)/t18-,20?,21?,24?,25?,27+/m1/s1.

What are the key properties of N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide?

N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 603.66 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10240086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).