1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine

C29H35F6NO — CID 173317109

IUPAC1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine
SMILESCOc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C29H35F6NO/c1-37-27-10-6-5-9-25(27)26(36-15-13-22(14-16-36)21-7-3-2-4-8-21)12-11-20-17-23(28(30,31)32)19-24(18-20)29(33,34)35/h5-6,9-10,17-19,21-22,26H,2-4,7-8,11-16H2,1H3
InChIKeyDNENJMPCOHWQOY-UHFFFAOYSA-N
MW527.59 g/mol
LogP8.70
Rot. Bonds7

About 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine

1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine (PubChem CID 173317109) has the molecular formula C29H35F6NO and a molecular weight of 527.59 g/mol. Its IUPAC name is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine.

Molecular Properties

Compound Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine
PubChem CID173317109
Molecular FormulaC29H35F6NO
Molecular Weight527.59 g/mol
Exact Mass527.26
IUPAC Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine
SMILESCOc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C29H35F6NO/c1-37-27-10-6-5-9-25(27)26(36-15-13-22(14-16-36)21-7-3-2-4-8-21)12-11-20-17-23(28(30,31)32)19-24(18-20)29(33,34)35/h5-6,9-10,17-19,21-22,26H,2-4,7-8,11-16H2,1H3
InChIKeyDNENJMPCOHWQOY-UHFFFAOYSA-N
XLogP8.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CP 96345
CID 104943
(2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine
CID 14986135
Isoquinoline, 1,2,3,4-tetrahydro-8-(2-methoxyphenyl)-2-(phenylmethyl)-, hydrochloride
CID 3057789
1-(2-(2-(Difluoromethoxy)phenyl)-1-phenylethyl)piperazine (enantiomeric mix)
CID 46890395
(2-Difluoromethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 9945487
((2S,3S)-2-Phenyl-piperidin-3-yl)-(2-trifluoromethoxy-benzyl)-amine
CID 9968267
1-((2-Methoxyphenyl)(phenyl)methyl)-4-phenylpiperidin-4-ol
CID 10109899
(2S,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10495476
(2S,3S)-2-Phenyl-3-(5-(2,2,2-trifluoro-1-(trifluoromethyl)ethyl)-2-methoxybenzyl)aminopiperidine
CID 15549736
(2S,3S)-3-(2-Methoxy-5-(2,2,2-trifluoroethyl)benzyl)amino-2-phenylpiperidine
CID 15549737
(S,3S)-3-[5-(1,1-Dimethyl-2,2,2-trifluoroethyl)-2-methoxybenzylamino]-2-phenylpiperidine
CID 44433394
(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 44577989

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine?
The IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine (CID 173317109) is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine.
What is the SMILES notation for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine?
The canonical SMILES for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine is COc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(C2CCCCC2)CC1.
What is the InChIKey of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine?
The InChIKey is DNENJMPCOHWQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6NO/c1-37-27-10-6-5-9-25(27)26(36-15-13-22(14-16-36)21-7-3-2-4-8-21)12-11-20-17-23(28(30,31)32)19-24(18-20)29(33,34)35/h5-6,9-10,17-19,21-22,26H,2-4,7-8,11-16H2,1H3.
What are the key properties of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine?
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine has a molecular weight of 527.59 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine is sourced from PubChem (CID 173317109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).