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

C26H36ClF4N3O3 — CID 71293703

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

2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293703) has the molecular formula C26H36ClF4N3O3 and a molecular weight of 550.04 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• PubChem CID: 71293703
• Molecular Formula: C26H36ClF4N3O3
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.24
• IUPAC Name: 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• SMILES: CCCC(F)CN1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)(F)F)C[C@@H]2C)CC1
• InChI: InChI=1S/C26H36ClF4N3O3/c1-3-5-18(28)14-33-10-8-19(9-11-33)32-24(37)25(12-23(35)36)16-34(13-17(25)2)15-20-21(26(29,30)31)6-4-7-22(20)27/h4,6-7,17-19H,3,5,8-16H2,1-2H3,(H,32,37)(H,35,36)/t17-,18?,25+/m0/s1
• InChIKey: JXBBOBNZJSUUDJ-BNSZOAOKSA-N
• XLogP: 4.99
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293703) is 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is CCCC(F)CN1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)(F)F)C[C@@H]2C)CC1.

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

The InChIKey is JXBBOBNZJSUUDJ-BNSZOAOKSA-N. The full InChI is InChI=1S/C26H36ClF4N3O3/c1-3-5-18(28)14-33-10-8-19(9-11-33)32-24(37)25(12-23(35)36)16-34(13-17(25)2)15-20-21(26(29,30)31)6-4-7-22(20)27/h4,6-7,17-19H,3,5,8-16H2,1-2H3,(H,32,37)(H,35,36)/t17-,18?,25+/m0/s1.

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

2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 550.04 g/mol, XLogP of 4.99, 10 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-(trifluoromethyl)phenyl]methyl]-3-[[1-(2-fluoropentyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).