tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate

C25H26ClF6NO3 — CID 18984639

IUPACtert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1cccc(Cl)c1
InChIInChI=1S/C25H26ClF6NO3/c1-23(2,3)36-22(34)33-9-5-8-20(21(33)16-6-4-7-19(26)12-16)35-14-15-10-17(24(27,28)29)13-18(11-15)25(30,31)32/h4,6-7,10-13,20-21H,5,8-9,14H2,1-3H3
InChIKeyFNVIWVGHBXLASB-UHFFFAOYSA-N
MW537.93 g/mol
LogP8.03
Rot. Bonds4

About tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate

tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate (PubChem CID 18984639) has the molecular formula C25H26ClF6NO3 and a molecular weight of 537.93 g/mol. Its IUPAC name is tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate
PubChem CID18984639
Molecular FormulaC25H26ClF6NO3
Molecular Weight537.93 g/mol
Exact Mass537.15
IUPAC Nametert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1cccc(Cl)c1
InChIInChI=1S/C25H26ClF6NO3/c1-23(2,3)36-22(34)33-9-5-8-20(21(33)16-6-4-7-19(26)12-16)35-14-15-10-17(24(27,28)29)13-18(11-15)25(30,31)32/h4,6-7,10-13,20-21H,5,8-9,14H2,1-3H3
InChIKeyFNVIWVGHBXLASB-UHFFFAOYSA-N
XLogP8.03
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 ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazine-1-carboxylate
CID 44358413
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(3-chlorophenyl)ethyl]piperazine
CID 44338359
(+)-cis-3-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-1-(carbomethoxy)methyl-2-phenylpiperidine
CID 10624372
3-(3,5-Bis-trifluoromethyl-benzyloxy)-1-methyl-2-phenyl-piperidine
CID 44276728
1-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-ethanone
CID 44307089
(5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-methylmorpholin-3-one
CID 71663525
Methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate
CID 19379366
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-4-methylmorpholin-3-one
CID 71663527
(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-methyl-2-phenylpiperidine
CID 164616855
(2S)-1-(tert-Butoxycarbonyl)-2beta-phenyl-3beta-[3,5-bis(trifluoromethyl)benzyloxy]piperidine
CID 16038143
tert-butyl (2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
CID 135013934
(+)-(2S,3S,4S,5S)-N-(tert-butoxycarbonyl)-3-[3,5-bis-(trifluoromethyl)-phenylmethoxy]-4,5-dimethyl-2-phenyl-pyrrolidine
CID 139056863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate (CID 18984639) is tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1cccc(Cl)c1.
What is the InChIKey of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate?
The InChIKey is FNVIWVGHBXLASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF6NO3/c1-23(2,3)36-22(34)33-9-5-8-20(21(33)16-6-4-7-19(26)12-16)35-14-15-10-17(24(27,28)29)13-18(11-15)25(30,31)32/h4,6-7,10-13,20-21H,5,8-9,14H2,1-3H3.
What are the key properties of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate?
tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate has a molecular weight of 537.93 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(3-chlorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 18984639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).