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

C28H40ClF2N3O3 — CID 71293723

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

2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293723) has the molecular formula C28H40ClF2N3O3 and a molecular weight of 540.10 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexylmethyl)piperidin-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-(cyclohexylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• PubChem CID: 71293723
• Molecular Formula: C28H40ClF2N3O3
• Molecular Weight: 540.10 g/mol
• Exact Mass: 539.27
• IUPAC Name: 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• SMILES: C[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2CCCCC2)CC1
• InChI: InChI=1S/C28H40ClF2N3O3/c1-19-15-34(17-23-22(26(30)31)8-5-9-24(23)29)18-28(19,14-25(35)36)27(37)32-21-10-12-33(13-11-21)16-20-6-3-2-4-7-20/h5,8-9,19-21,26H,2-4,6-7,10-18H2,1H3,(H,32,37)(H,35,36)/t19-,28+/m0/s1
• InChIKey: ZXRUHYZEZUIQGS-HMILPKGGSA-N
• XLogP: 5.35
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.10
LogP ≤ 5	5.35
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-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexylmethyl)piperidin-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-(cyclohexylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293723) is 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexylmethyl)piperidin-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-(cyclohexylmethyl)piperidin-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-(cyclohexylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is C[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2CCCCC2)CC1.

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

The InChIKey is ZXRUHYZEZUIQGS-HMILPKGGSA-N. The full InChI is InChI=1S/C28H40ClF2N3O3/c1-19-15-34(17-23-22(26(30)31)8-5-9-24(23)29)18-28(19,14-25(35)36)27(37)32-21-10-12-33(13-11-21)16-20-6-3-2-4-7-20/h5,8-9,19-21,26H,2-4,6-7,10-18H2,1H3,(H,32,37)(H,35,36)/t19-,28+/m0/s1.

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

2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 540.10 g/mol, XLogP of 5.35, 9 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-(cyclohexylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).