2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid

C27H35ClF3N3O3 — CID 78426012

About 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid

2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 78426012) has the molecular formula C27H35ClF3N3O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid
• PubChem CID: 78426012
• Molecular Formula: C27H35ClF3N3O3
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid
• SMILES: O=C(O)CC1(C(=O)NC2CCN(CC3=CCCCC3)CC2)CCN(Cc2c(Cl)cccc2C(F)(F)F)C1
• InChI: InChI=1S/C27H35ClF3N3O3/c28-23-8-4-7-22(27(29,30)31)21(23)17-34-14-11-26(18-34,15-24(35)36)25(37)32-20-9-12-33(13-10-20)16-19-5-2-1-3-6-19/h4-5,7-8,20H,1-3,6,9-18H2,(H,32,37)(H,35,36)
• InChIKey: QWDFLMMHIUSFJD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid (CID 78426012) is 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1(C(=O)NC2CCN(CC3=CCCCC3)CC2)CCN(Cc2c(Cl)cccc2C(F)(F)F)C1.

What is the InChIKey of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid?

The InChIKey is QWDFLMMHIUSFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClF3N3O3/c28-23-8-4-7-22(27(29,30)31)21(23)17-34-14-11-26(18-34,15-24(35)36)25(37)32-20-9-12-33(13-10-20)16-19-5-2-1-3-6-19/h4-5,7-8,20H,1-3,6,9-18H2,(H,32,37)(H,35,36).

What are the key properties of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid?

2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 542.04 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 78426012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).