[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate

C32H38ClF4NO4 — CID 145265907

About [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate

[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate (PubChem CID 145265907) has the molecular formula C32H38ClF4NO4 and a molecular weight of 612.10 g/mol. Its IUPAC name is [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate.

Molecular Properties

• Compound Name: [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate
• PubChem CID: 145265907
• Molecular Formula: C32H38ClF4NO4
• Molecular Weight: 612.10 g/mol
• Exact Mass: 611.24
• IUPAC Name: [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate
• SMILES: CCOC=O.O=C(c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F)C1CCCC1
• InChI: InChI=1S/C29H32ClF4NO2.C3H6O2/c30-25-8-7-22(29(32,33)34)13-21(25)16-35-11-9-18(10-12-35)17-37-27-15-26(31)24(14-23(27)19-5-6-19)28(36)20-3-1-2-4-20;1-2-5-3-4/h7-8,13-15,18-20H,1-6,9-12,16-17H2;3H,2H2,1H3
• InChIKey: QDPIDCCYCBEFCK-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.10
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate?

The IUPAC name of [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate (CID 145265907) is [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate.

What is the SMILES notation for [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate?

The canonical SMILES for [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate is CCOC=O.O=C(c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F)C1CCCC1.

What is the InChIKey of [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate?

The InChIKey is QDPIDCCYCBEFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF4NO2.C3H6O2/c30-25-8-7-22(29(32,33)34)13-21(25)16-35-11-9-18(10-12-35)17-37-27-15-26(31)24(14-23(27)19-5-6-19)28(36)20-3-1-2-4-20;1-2-5-3-4/h7-8,13-15,18-20H,1-6,9-12,16-17H2;3H,2H2,1H3.

What are the key properties of [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate?

[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate has a molecular weight of 612.10 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate is sourced from PubChem (CID 145265907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).