2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

C27H40ClF2N3O3 — CID 71293644

About 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293644) has the molecular formula C27H40ClF2N3O3 and a molecular weight of 528.08 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• PubChem CID: 71293644
• Molecular Formula: C27H40ClF2N3O3
• Molecular Weight: 528.08 g/mol
• Exact Mass: 527.27
• IUPAC Name: 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• SMILES: CCCCCCN1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)F)C[C@@H]2C)CC1
• InChI: InChI=1S/C27H40ClF2N3O3/c1-3-4-5-6-12-32-13-10-20(11-14-32)31-26(36)27(15-24(34)35)18-33(16-19(27)2)17-22-21(25(29)30)8-7-9-23(22)28/h7-9,19-20,25H,3-6,10-18H2,1-2H3,(H,31,36)(H,34,35)/t19-,27+/m0/s1
• InChIKey: LKEMIIDHXHVBHO-UZTOHYMASA-N
• XLogP: 5.35
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.08
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293644) is 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is CCCCCCN1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)F)C[C@@H]2C)CC1.

What is the InChIKey of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The InChIKey is LKEMIIDHXHVBHO-UZTOHYMASA-N. The full InChI is InChI=1S/C27H40ClF2N3O3/c1-3-4-5-6-12-32-13-10-20(11-14-32)31-26(36)27(15-24(34)35)18-33(16-19(27)2)17-22-21(25(29)30)8-7-9-23(22)28/h7-9,19-20,25H,3-6,10-18H2,1-2H3,(H,31,36)(H,34,35)/t19-,27+/m0/s1.

What are the key properties of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 528.08 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).