4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride

C24H22Cl2F5NO2 — CID 118648941

About 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride

4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride (PubChem CID 118648941) has the molecular formula C24H22Cl2F5NO2 and a molecular weight of 522.34 g/mol. Its IUPAC name is 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride.

Molecular Properties

• Compound Name: 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride
• PubChem CID: 118648941
• Molecular Formula: C24H22Cl2F5NO2
• Molecular Weight: 522.34 g/mol
• Exact Mass: 521.09
• IUPAC Name: 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride
• SMILES: O=C(Cl)c1cc(C2CC2)c(OCC2(F)CCN(Cc3ccc(C(F)(F)F)cc3Cl)CC2)cc1F
• InChI: InChI=1S/C24H22Cl2F5NO2/c25-19-9-16(24(29,30)31)4-3-15(19)12-32-7-5-23(28,6-8-32)13-34-21-11-20(27)18(22(26)33)10-17(21)14-1-2-14/h3-4,9-11,14H,1-2,5-8,12-13H2
• InChIKey: WQVRVFVLMYCBRP-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.34
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride?

The IUPAC name of 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride (CID 118648941) is 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride.

What is the SMILES notation for 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride?

The canonical SMILES for 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride is O=C(Cl)c1cc(C2CC2)c(OCC2(F)CCN(Cc3ccc(C(F)(F)F)cc3Cl)CC2)cc1F.

What is the InChIKey of 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride?

The InChIKey is WQVRVFVLMYCBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F5NO2/c25-19-9-16(24(29,30)31)4-3-15(19)12-32-7-5-23(28,6-8-32)13-34-21-11-20(27)18(22(26)33)10-17(21)14-1-2-14/h3-4,9-11,14H,1-2,5-8,12-13H2.

What are the key properties of 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride?

4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride has a molecular weight of 522.34 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride is sourced from PubChem (CID 118648941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).