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

C27H36ClF2N3O3 — CID 71293790

IUPAC2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCC2)CC1
InChIInChI=1S/C27H36ClF2N3O3/c1-18-14-33(16-22-21(25(29)30)7-4-8-23(22)28)17-27(18,13-24(34)35)26(36)31-20-9-11-32(12-10-20)15-19-5-2-3-6-19/h4-5,7-8,18,20,25H,2-3,6,9-17H2,1H3,(H,31,36)(H,34,35)/t18-,27+/m0/s1
InChIKeyFHKAMPYJDLORMJ-XRHLQHRESA-N
MW524.05 g/mol
LogP4.88
Rot. Bonds9

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

2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293790) has the molecular formula C27H36ClF2N3O3 and a molecular weight of 524.05 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
PubChem CID71293790
Molecular FormulaC27H36ClF2N3O3
Molecular Weight524.05 g/mol
Exact Mass523.24
IUPAC Name2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCC2)CC1
InChIInChI=1S/C27H36ClF2N3O3/c1-18-14-33(16-22-21(25(29)30)7-4-8-23(22)28)17-27(18,13-24(34)35)26(36)31-20-9-11-32(12-10-20)15-19-5-2-3-6-19/h4-5,7-8,18,20,25H,2-3,6,9-17H2,1H3,(H,31,36)(H,34,35)/t18-,27+/m0/s1
InChIKeyFHKAMPYJDLORMJ-XRHLQHRESA-N
XLogP4.88
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.05
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)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-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293790) is 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)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-(cyclopenten-1-ylmethyl)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-(cyclopenten-1-ylmethyl)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(CC2=CCCC2)CC1.
What is the InChIKey of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The InChIKey is FHKAMPYJDLORMJ-XRHLQHRESA-N. The full InChI is InChI=1S/C27H36ClF2N3O3/c1-18-14-33(16-22-21(25(29)30)7-4-8-23(22)28)17-27(18,13-24(34)35)26(36)31-20-9-11-32(12-10-20)15-19-5-2-3-6-19/h4-5,7-8,18,20,25H,2-3,6,9-17H2,1H3,(H,31,36)(H,34,35)/t18-,27+/m0/s1.
What are the key properties of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 524.05 g/mol, XLogP of 4.88, 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-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).