tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate

C25H26ClF6NO3 — CID 87788063

IUPACtert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2cccc(Cl)c2)C1
InChIInChI=1S/C25H26ClF6NO3/c1-23(2,3)36-22(34)33-8-7-21(20(13-33)16-5-4-6-19(26)11-16)35-14-15-9-17(24(27,28)29)12-18(10-15)25(30,31)32/h4-6,9-12,20-21H,7-8,13-14H2,1-3H3
InChIKeyNANMYBDWIRIJGM-UHFFFAOYSA-N
MW537.93 g/mol
LogP7.69
Rot. Bonds4

About tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate

tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate (PubChem CID 87788063) has the molecular formula C25H26ClF6NO3 and a molecular weight of 537.93 g/mol. Its IUPAC name is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate
PubChem CID87788063
Molecular FormulaC25H26ClF6NO3
Molecular Weight537.93 g/mol
Exact Mass537.15
IUPAC Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2cccc(Cl)c2)C1
InChIInChI=1S/C25H26ClF6NO3/c1-23(2,3)36-22(34)33-8-7-21(20(13-33)16-5-4-6-19(26)11-16)35-14-15-9-17(24(27,28)29)12-18(10-15)25(30,31)32/h4-6,9-12,20-21H,7-8,13-14H2,1-3H3
InChIKeyNANMYBDWIRIJGM-UHFFFAOYSA-N
XLogP7.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate (CID 87788063) is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate?
The InChIKey is NANMYBDWIRIJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF6NO3/c1-23(2,3)36-22(34)33-8-7-21(20(13-33)16-5-4-6-19(26)11-16)35-14-15-9-17(24(27,28)29)12-18(10-15)25(30,31)32/h4-6,9-12,20-21H,7-8,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate has a molecular weight of 537.93 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3-chlorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 87788063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).