tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate

C27H30ClF4NO3 — CID 118120696

IUPACtert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C27H30ClF4NO3/c1-26(2,3)36-25(34)21-14-20(16-4-5-16)17(12-24(21)29)15-33-10-8-18(9-11-33)35-19-6-7-23(28)22(13-19)27(30,31)32/h6-7,12-14,16,18H,4-5,8-11,15H2,1-3H3
InChIKeySWZSRHYKLLICRV-UHFFFAOYSA-N
MW527.99 g/mol
LogP7.37
Rot. Bonds6

About tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 118120696) has the molecular formula C27H30ClF4NO3 and a molecular weight of 527.99 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
PubChem CID118120696
Molecular FormulaC27H30ClF4NO3
Molecular Weight527.99 g/mol
Exact Mass527.19
IUPAC Nametert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C27H30ClF4NO3/c1-26(2,3)36-25(34)21-14-20(16-4-5-16)17(12-24(21)29)15-33-10-8-18(9-11-33)35-19-6-7-23(28)22(13-19)27(30,31)32/h6-7,12-14,16,18H,4-5,8-11,15H2,1-3H3
InChIKeySWZSRHYKLLICRV-UHFFFAOYSA-N
XLogP7.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.99
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate (CID 118120696) is tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is SWZSRHYKLLICRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF4NO3/c1-26(2,3)36-25(34)21-14-20(16-4-5-16)17(12-24(21)29)15-33-10-8-18(9-11-33)35-19-6-7-23(28)22(13-19)27(30,31)32/h6-7,12-14,16,18H,4-5,8-11,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 527.99 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 118120696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).