tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate

C28H31ClF5NO3 — CID 118111056

About tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 118111056) has the molecular formula C28H31ClF5NO3 and a molecular weight of 560.00 g/mol. Its IUPAC name is tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
• PubChem CID: 118111056
• Molecular Formula: C28H31ClF5NO3
• Molecular Weight: 560.00 g/mol
• Exact Mass: 559.19
• IUPAC Name: tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
• SMILES: CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccc(F)c(Cl)c3)C(F)(F)F)CC2)cc1F
• InChI: InChI=1S/C28H31ClF5NO3/c1-27(2,3)38-26(36)20-13-19(17-4-5-17)24(14-23(20)31)37-15-16-8-10-35(11-9-16)25(28(32,33)34)18-6-7-22(30)21(29)12-18/h6-7,12-14,16-17,25H,4-5,8-11,15H2,1-3H3
• InChIKey: VWBJKDDYJVQNPY-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.00
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate?

The IUPAC name of tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate (CID 118111056) is tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate.

What is the SMILES notation for tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate?

The canonical SMILES for tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccc(F)c(Cl)c3)C(F)(F)F)CC2)cc1F.

What is the InChIKey of tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate?

The InChIKey is VWBJKDDYJVQNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF5NO3/c1-27(2,3)38-26(36)20-13-19(17-4-5-17)24(14-23(20)31)37-15-16-8-10-35(11-9-16)25(28(32,33)34)18-6-7-22(30)21(29)12-18/h6-7,12-14,16-17,25H,4-5,8-11,15H2,1-3H3.

What are the key properties of tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate?

tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 560.00 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 118111056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).