tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate

C25H29ClF3NO3 — CID 58993451

IUPACtert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cc(Cl)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C25H29ClF3NO3/c1-23(2,3)33-22(31)30-11-9-24(10-12-30,19-7-5-4-6-8-19)17-32-16-18-13-20(25(27,28)29)15-21(26)14-18/h4-8,13-15H,9-12,16-17H2,1-3H3
InChIKeyKJSMVISCMYCYLI-UHFFFAOYSA-N
MW483.96 g/mol
LogP6.84
Rot. Bonds5

About tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 58993451) has the molecular formula C25H29ClF3NO3 and a molecular weight of 483.96 g/mol. Its IUPAC name is tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID58993451
Molecular FormulaC25H29ClF3NO3
Molecular Weight483.96 g/mol
Exact Mass483.18
IUPAC Nametert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cc(Cl)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C25H29ClF3NO3/c1-23(2,3)33-22(31)30-11-9-24(10-12-30,19-7-5-4-6-8-19)17-32-16-18-13-20(25(27,28)29)15-21(26)14-18/h4-8,13-15H,9-12,16-17H2,1-3H3
InChIKeyKJSMVISCMYCYLI-UHFFFAOYSA-N
XLogP6.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
1-Acetyl-4-phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine
CID 10623791
4-[[3-Chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 71720664
Tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate
CID 18984639
4-(2-fluoro-5-chlorobenzyloxy)-N-(t-butoxycarbonyl)-N-(isopropyl)butylamine
CID 21196096
Tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chlorophenyl)piperidine-1-carboxylate
CID 21754762
Tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(2-chlorophenyl)piperidine-1-carboxylate
CID 21754769
Benzyl 4-(2-chlorophenyl)-4-fluoropiperidine-1-carboxylate
CID 23157020
Butyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxymethyl]-4-phenylpiperidine-1-carboxylate
CID 23214947
1-tert-Butoxycarbonyl-4-phenyl-4-[1-(3,5-bis(trifluoromethyl)phenyl) vinyloxymethyl]piperidine
CID 53794573
tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate
CID 53809091
tert-butyl (2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chlorophenyl)piperidine-1-carboxylate
CID 54255226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate (CID 58993451) is tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCc2cc(Cl)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is KJSMVISCMYCYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3NO3/c1-23(2,3)33-22(31)30-11-9-24(10-12-30,19-7-5-4-6-8-19)17-32-16-18-13-20(25(27,28)29)15-21(26)14-18/h4-8,13-15H,9-12,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 483.96 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 58993451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).