[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium

C43H48F4N3O7S+ — CID 156738076

About [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium

[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium (PubChem CID 156738076) has the molecular formula C43H48F4N3O7S+ and a molecular weight of 826.93 g/mol. Its IUPAC name is [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium.

Molecular Properties

• Compound Name: [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium
• PubChem CID: 156738076
• Molecular Formula: C43H48F4N3O7S+
• Molecular Weight: 826.93 g/mol
• Exact Mass: 826.31
• IUPAC Name: [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium
• SMILES: Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc([N+](=O)C3CCCC3CC3(C)C4CCC3(CS(=O)(=O)O)C(=O)C4)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C43H47F4N3O7S/c1-25-12-15-30(22-33(25)43(45,46)47)48-39(52)32-9-6-20-49(40(53)37-26(2)7-4-10-34(37)44)38(32)27-13-16-31(17-14-27)50(54)35-11-5-8-28(35)23-41(3)29-18-19-42(41,36(51)21-29)24-58(55,56)57/h4,7,10,12-17,22,28-29,32,35,38H,5-6,8-9,11,18-21,23-24H2,1-3H3,(H-,48,52,55,56,57)/p+1/t28?,29?,32-,35?,38-,41?,42?/m0/s1
• InChIKey: KCORNUCUMBWJAI-ZBSVQPIMSA-O
• XLogP: 8.93
• TPSA: 140.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.93
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium?

The IUPAC name of [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium (CID 156738076) is [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium.

What is the SMILES notation for [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium?

The canonical SMILES for [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc([N+](=O)C3CCCC3CC3(C)C4CCC3(CS(=O)(=O)O)C(=O)C4)cc2)cc1C(F)(F)F.

What is the InChIKey of [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium?

The InChIKey is KCORNUCUMBWJAI-ZBSVQPIMSA-O. The full InChI is InChI=1S/C43H47F4N3O7S/c1-25-12-15-30(22-33(25)43(45,46)47)48-39(52)32-9-6-20-49(40(53)37-26(2)7-4-10-34(37)44)38(32)27-13-16-31(17-14-27)50(54)35-11-5-8-28(35)23-41(3)29-18-19-42(41,36(51)21-29)24-58(55,56)57/h4,7,10,12-17,22,28-29,32,35,38H,5-6,8-9,11,18-21,23-24H2,1-3H3,(H-,48,52,55,56,57)/p+1/t28?,29?,32-,35?,38-,41?,42?/m0/s1.

What are the key properties of [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium?

[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium has a molecular weight of 826.93 g/mol, XLogP of 8.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-[2-[[7-methyl-2-oxo-1-(sulfomethyl)-7-bicyclo[2.2.1]heptanyl]methyl]cyclopentyl]-oxoazanium is sourced from PubChem (CID 156738076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).