1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol

C28H30F6N2O — CID 90669322

IUPAC1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol
SMILESCCCCCCCNCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H30F6N2O/c1-2-3-4-5-6-15-35-18-26(37)21-16-24(19-7-11-22(12-8-19)27(29,30)31)36-25(17-21)20-9-13-23(14-10-20)28(32,33)34/h7-14,16-17,26,35,37H,2-6,15,18H2,1H3
InChIKeyCZBPDPPBWLGNCK-UHFFFAOYSA-N
MW524.55 g/mol
LogP8.05
Rot. Bonds11

About 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol

1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol (PubChem CID 90669322) has the molecular formula C28H30F6N2O and a molecular weight of 524.55 g/mol. Its IUPAC name is 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol.

Molecular Properties

Compound Name1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol
PubChem CID90669322
Molecular FormulaC28H30F6N2O
Molecular Weight524.55 g/mol
Exact Mass524.23
IUPAC Name1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol
SMILESCCCCCCCNCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H30F6N2O/c1-2-3-4-5-6-15-35-18-26(37)21-16-24(19-7-11-22(12-8-19)27(29,30)31)36-25(17-21)20-9-13-23(14-10-20)28(32,33)34/h7-14,16-17,26,35,37H,2-6,15,18H2,1H3
InChIKeyCZBPDPPBWLGNCK-UHFFFAOYSA-N
XLogP8.05
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine
CID 155055027
1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol
CID 90669218
1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(cyclohexylamino)ethanol
CID 90669221
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol
CID 90668899
1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol
CID 155055286
N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propyl]pentan-1-amine
CID 155055196
(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptan-1-ol
CID 67344061
(1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
CID 169488520
2-(4-methoxybutylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60969600
(1R)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]nonan-1-ol
CID 162098581
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
ethane;1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptan-1-ol
CID 143149816

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol?
The IUPAC name of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol (CID 90669322) is 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol.
What is the SMILES notation for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol?
The canonical SMILES for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol is CCCCCCCNCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol?
The InChIKey is CZBPDPPBWLGNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N2O/c1-2-3-4-5-6-15-35-18-26(37)21-16-24(19-7-11-22(12-8-19)27(29,30)31)36-25(17-21)20-9-13-23(14-10-20)28(32,33)34/h7-14,16-17,26,35,37H,2-6,15,18H2,1H3.
What are the key properties of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol?
1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol has a molecular weight of 524.55 g/mol, XLogP of 8.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol is sourced from PubChem (CID 90669322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).