tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate

C27H31F6NO3 — CID 139710552

IUPACtert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(O)c2ccc(C(F)(F)F)cc2C(F)(F)F)(c2ccccc2)CC1
InChIInChI=1S/C27H31F6NO3/c1-24(2,3)37-23(36)34-15-13-25(14-16-34,18-7-5-4-6-8-18)12-11-22(35)20-10-9-19(26(28,29)30)17-21(20)27(31,32)33/h4-10,17,22,35H,11-16H2,1-3H3
InChIKeyWWESUPAJYRCAJI-UHFFFAOYSA-N
MW531.54 g/mol
LogP7.51
Rot. Bonds5

About tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 139710552) has the molecular formula C27H31F6NO3 and a molecular weight of 531.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate
PubChem CID139710552
Molecular FormulaC27H31F6NO3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Nametert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(O)c2ccc(C(F)(F)F)cc2C(F)(F)F)(c2ccccc2)CC1
InChIInChI=1S/C27H31F6NO3/c1-24(2,3)37-23(36)34-15-13-25(14-16-34,18-7-5-4-6-8-18)12-11-22(35)20-10-9-19(26(28,29)30)17-21(20)27(31,32)33/h4-10,17,22,35H,11-16H2,1-3H3
InChIKeyWWESUPAJYRCAJI-UHFFFAOYSA-N
XLogP7.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol
CID 139710550
tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 91320906
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 87665157
tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
CID 168707955
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-methyl-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-1-carboxylate
CID 22248290
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate (CID 139710552) is tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCC(O)c2ccc(C(F)(F)F)cc2C(F)(F)F)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is WWESUPAJYRCAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO3/c1-24(2,3)37-23(36)34-15-13-25(14-16-34,18-7-5-4-6-8-18)12-11-22(35)20-10-9-19(26(28,29)30)17-21(20)27(31,32)33/h4-10,17,22,35H,11-16H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 531.54 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 139710552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).