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

C27H29ClF5NO3 — CID 118120583

IUPACtert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
InChIInChI=1S/C27H29ClF5NO3/c1-26(2,3)37-25(35)20-13-19(15-4-5-15)16(10-22(20)29)14-34-8-6-18(7-9-34)36-23-12-17(27(31,32)33)11-21(28)24(23)30/h10-13,15,18H,4-9,14H2,1-3H3
InChIKeyCZXUMXPEWFNYRT-UHFFFAOYSA-N
MW545.98 g/mol
LogP7.51
Rot. Bonds6

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

tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 118120583) has the molecular formula C27H29ClF5NO3 and a molecular weight of 545.98 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
PubChem CID118120583
Molecular FormulaC27H29ClF5NO3
Molecular Weight545.98 g/mol
Exact Mass545.18
IUPAC Nametert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
InChIInChI=1S/C27H29ClF5NO3/c1-26(2,3)37-25(35)20-13-19(15-4-5-15)16(10-22(20)29)14-34-8-6-18(7-9-34)36-23-12-17(27(31,32)33)11-21(28)24(23)30/h10-13,15,18H,4-9,14H2,1-3H3
InChIKeyCZXUMXPEWFNYRT-UHFFFAOYSA-N
XLogP7.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.98
LogP ≤ 57.51
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-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate (CID 118120583) is tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is CZXUMXPEWFNYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF5NO3/c1-26(2,3)37-25(35)20-13-19(15-4-5-15)16(10-22(20)29)14-34-8-6-18(7-9-34)36-23-12-17(27(31,32)33)11-21(28)24(23)30/h10-13,15,18H,4-9,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 545.98 g/mol, XLogP of 7.51, 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-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 118120583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).