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

C27H35ClF3N3O3 — CID 71293607

IUPAC2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)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)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCC2)CC1
InChIInChI=1S/C27H35ClF3N3O3/c1-18-14-34(16-21-22(27(29,30)31)7-4-8-23(21)28)17-26(18,13-24(35)36)25(37)32-20-9-11-33(12-10-20)15-19-5-2-3-6-19/h4-5,7-8,18,20H,2-3,6,9-17H2,1H3,(H,32,37)(H,35,36)/t18-,26+/m0/s1
InChIKeyDSKULBBWMLJIIN-HFJWLAOPSA-N
MW542.04 g/mol
LogP4.96
Rot. Bonds8

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

2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293607) has the molecular formula C27H35ClF3N3O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
PubChem CID71293607
Molecular FormulaC27H35ClF3N3O3
Molecular Weight542.04 g/mol
Exact Mass541.23
IUPAC Name2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)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)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCC2)CC1
InChIInChI=1S/C27H35ClF3N3O3/c1-18-14-34(16-21-22(27(29,30)31)7-4-8-23(21)28)17-26(18,13-24(35)36)25(37)32-20-9-11-33(12-10-20)15-19-5-2-3-6-19/h4-5,7-8,18,20H,2-3,6,9-17H2,1H3,(H,32,37)(H,35,36)/t18-,26+/m0/s1
InChIKeyDSKULBBWMLJIIN-HFJWLAOPSA-N
XLogP4.96
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 54.96
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-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293607) is 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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)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-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The InChIKey is DSKULBBWMLJIIN-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H35ClF3N3O3/c1-18-14-34(16-21-22(27(29,30)31)7-4-8-23(21)28)17-26(18,13-24(35)36)25(37)32-20-9-11-33(12-10-20)15-19-5-2-3-6-19/h4-5,7-8,18,20H,2-3,6,9-17H2,1H3,(H,32,37)(H,35,36)/t18-,26+/m0/s1.
What are the key properties of 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 542.04 g/mol, XLogP of 4.96, 8 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-(cyclopenten-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).