cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium

C33H34F4N3O3+ — CID 156738073

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

cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium (PubChem CID 156738073) has the molecular formula C33H34F4N3O3+ and a molecular weight of 596.65 g/mol. Its IUPAC name is cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium.

Molecular Properties

• Compound Name: cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium
• PubChem CID: 156738073
• Molecular Formula: C33H34F4N3O3+
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.25
• IUPAC Name: cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium
• SMILES: Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc([N+](=O)C3CCCC3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C33H33F4N3O3/c1-20-12-15-23(19-27(20)33(35,36)37)38-31(41)26-10-6-18-39(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-25(17-14-22)40(43)24-8-3-4-9-24/h5,7,11-17,19,24,26,30H,3-4,6,8-10,18H2,1-2H3/p+1/t26-,30?/m0/s1
• InChIKey: QWPGWGHFUZJEBS-PKMDPOOCSA-O
• XLogP: 8.05
• TPSA: 69.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium (CID 156738073) is cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium.

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

The canonical SMILES for cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc([N+](=O)C3CCCC3)cc2)cc1C(F)(F)F.

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

The InChIKey is QWPGWGHFUZJEBS-PKMDPOOCSA-O. The full InChI is InChI=1S/C33H33F4N3O3/c1-20-12-15-23(19-27(20)33(35,36)37)38-31(41)26-10-6-18-39(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-25(17-14-22)40(43)24-8-3-4-9-24/h5,7,11-17,19,24,26,30H,3-4,6,8-10,18H2,1-2H3/p+1/t26-,30?/m0/s1.

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

cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium has a molecular weight of 596.65 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium is sourced from PubChem (CID 156738073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).