[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol

C29H29F6NO4 — CID 11837570

IUPAC[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
SMILESCOc1ccc(CCN2CCC(C(O)(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C29H29F6NO4/c1-38-24-8-2-20(3-9-24)14-17-36-18-15-23(16-19-36)27(37,21-4-10-25(11-5-21)39-28(30,31)32)22-6-12-26(13-7-22)40-29(33,34)35/h2-13,23,37H,14-19H2,1H3
InChIKeyZWVGOIOVQVYBPM-UHFFFAOYSA-N
MW569.54 g/mol
LogP6.68
Rot. Bonds9

About [1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol

[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol (PubChem CID 11837570) has the molecular formula C29H29F6NO4 and a molecular weight of 569.54 g/mol. Its IUPAC name is [1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
PubChem CID11837570
Molecular FormulaC29H29F6NO4
Molecular Weight569.54 g/mol
Exact Mass569.20
IUPAC Name[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
SMILESCOc1ccc(CCN2CCC(C(O)(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C29H29F6NO4/c1-38-24-8-2-20(3-9-24)14-17-36-18-15-23(16-19-36)27(37,21-4-10-25(11-5-21)39-28(30,31)32)22-6-12-26(13-7-22)40-29(33,34)35/h2-13,23,37H,14-19H2,1H3
InChIKeyZWVGOIOVQVYBPM-UHFFFAOYSA-N
XLogP6.68
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
CID 23373749
[1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
CID 19363752
[1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
CID 11837560
N-[4-[1-hydroxy-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]ethyl]phenyl]methanesulfonamide
CID 19099909
6-[4-[hydroxy-bis(4-methoxyphenyl)methyl]piperidin-1-yl]-N,N-dimethylhexanamide
CID 19992327
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl] formate
CID 174365627
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]piperidine
CID 54591726
cyclopropyl-(4-fluorophenyl)-(4-methoxyphenyl)methanol
CID 154301932
(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933968
N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]thiohydroxylamine
CID 123350321
[4-[2-(4-methoxyphenyl)ethyl]cyclohexyl]-diphenylmethanol
CID 118329138

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of [1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol (CID 11837570) is [1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for [1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for [1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol is COc1ccc(CCN2CCC(C(O)(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The InChIKey is ZWVGOIOVQVYBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6NO4/c1-38-24-8-2-20(3-9-24)14-17-36-18-15-23(16-19-36)27(37,21-4-10-25(11-5-21)39-28(30,31)32)22-6-12-26(13-7-22)40-29(33,34)35/h2-13,23,37H,14-19H2,1H3.
What are the key properties of [1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol has a molecular weight of 569.54 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 11837570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).