[1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol

C27H26F6N2O3 — CID 19363752

IUPAC[1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
SMILESNc1ccc(CN2CCC(C(O)(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C27H26F6N2O3/c28-26(29,30)37-23-9-3-19(4-10-23)25(36,20-5-11-24(12-6-20)38-27(31,32)33)21-13-15-35(16-14-21)17-18-1-7-22(34)8-2-18/h1-12,21,36H,13-17,34H2
InChIKeyQWDNKPJBMFIAQH-UHFFFAOYSA-N
MW540.50 g/mol
LogP6.21
Rot. Bonds7

About [1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol

[1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol (PubChem CID 19363752) has the molecular formula C27H26F6N2O3 and a molecular weight of 540.50 g/mol. Its IUPAC name is [1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name[1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
PubChem CID19363752
Molecular FormulaC27H26F6N2O3
Molecular Weight540.50 g/mol
Exact Mass540.18
IUPAC Name[1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
SMILESNc1ccc(CN2CCC(C(O)(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C27H26F6N2O3/c28-26(29,30)37-23-9-3-19(4-10-23)25(36,20-5-11-24(12-6-20)38-27(31,32)33)21-13-15-35(16-14-21)17-18-1-7-22(34)8-2-18/h1-12,21,36H,13-17,34H2
InChIKeyQWDNKPJBMFIAQH-UHFFFAOYSA-N
XLogP6.21
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
CID 23373749
[1-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
CID 11837560
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
CID 11837570
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 4678685
[1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
CID 171984961
(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
CID 26458695
2,2-dimethyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 163352811
N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]prop-2-enamide
CID 155353721
4-[(4-fluoropiperidin-1-yl)methyl]aniline
CID 68980822
(1-benzylpiperidin-4-yl)-bis(4-methylphenyl)methanol
CID 14698737
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790

Frequently Asked Questions

What is the IUPAC name of [1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of [1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol (CID 19363752) is [1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for [1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for [1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol is Nc1ccc(CN2CCC(C(O)(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
The InChIKey is QWDNKPJBMFIAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N2O3/c28-26(29,30)37-23-9-3-19(4-10-23)25(36,20-5-11-24(12-6-20)38-27(31,32)33)21-13-15-35(16-14-21)17-18-1-7-22(34)8-2-18/h1-12,21,36H,13-17,34H2.
What are the key properties of [1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol?
[1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol has a molecular weight of 540.50 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 19363752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).