(2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide

C27H27ClF3N3O6S — CID 146888465

About (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide

(2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 146888465) has the molecular formula C27H27ClF3N3O6S and a molecular weight of 614.04 g/mol. Its IUPAC name is (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 146888465
• Molecular Formula: C27H27ClF3N3O6S
• Molecular Weight: 614.04 g/mol
• Exact Mass: 613.13
• IUPAC Name: (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: O=C1CC[C@H](C(=O)NCC2(O)C3CCC2CC(S(=O)(=O)c2cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc2Cl)C3)N1
• InChI: InChI=1S/C27H27ClF3N3O6S/c28-18-4-1-13(25(36)33-16-10-19(29)24(31)20(30)11-16)7-22(18)41(39,40)17-8-14-2-3-15(9-17)27(14,38)12-32-26(37)21-5-6-23(35)34-21/h1,4,7,10-11,14-15,17,21,38H,2-3,5-6,8-9,12H2,(H,32,37)(H,33,36)(H,34,35)/t14?,15?,17?,21-,27?/m1/s1
• InChIKey: SXZYDQGVUCTGOV-YOZOMUCUSA-N
• XLogP: 3.10
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.04
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 146888465) is (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide is O=C1CC[C@H](C(=O)NCC2(O)C3CCC2CC(S(=O)(=O)c2cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc2Cl)C3)N1.

What is the InChIKey of (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is SXZYDQGVUCTGOV-YOZOMUCUSA-N. The full InChI is InChI=1S/C27H27ClF3N3O6S/c28-18-4-1-13(25(36)33-16-10-19(29)24(31)20(30)11-16)7-22(18)41(39,40)17-8-14-2-3-15(9-17)27(14,38)12-32-26(37)21-5-6-23(35)34-21/h1,4,7,10-11,14-15,17,21,38H,2-3,5-6,8-9,12H2,(H,32,37)(H,33,36)(H,34,35)/t14?,15?,17?,21-,27?/m1/s1.

What are the key properties of (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide?

(2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 614.04 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 146888465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).