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

C28H30F6N2O — CID 90669218

IUPAC1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol
SMILESCCCC(CCC)NCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H30F6N2O/c1-3-5-23(6-4-2)35-17-26(37)20-15-24(18-7-11-21(12-8-18)27(29,30)31)36-25(16-20)19-9-13-22(14-10-19)28(32,33)34/h7-16,23,26,35,37H,3-6,17H2,1-2H3
InChIKeyVTTDAYMUVZQRAT-UHFFFAOYSA-N
MW524.55 g/mol
LogP8.05
Rot. Bonds10

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

1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol (PubChem CID 90669218) 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-(heptan-4-ylamino)ethanol.

Molecular Properties

Compound Name1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol
PubChem CID90669218
Molecular FormulaC28H30F6N2O
Molecular Weight524.55 g/mol
Exact Mass524.23
IUPAC Name1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol
SMILESCCCC(CCC)NCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H30F6N2O/c1-3-5-23(6-4-2)35-17-26(37)20-15-24(18-7-11-21(12-8-18)27(29,30)31)36-25(16-20)19-9-13-22(14-10-19)28(32,33)34/h7-16,23,26,35,37H,3-6,17H2,1-2H3
InChIKeyVTTDAYMUVZQRAT-UHFFFAOYSA-N
XLogP8.05
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

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

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Related Compounds

Mefloquine
CID 4046
Mefloquine Hydrochloride
CID 65329
(-)-Mefloquine
CID 40692
(+)-Mefloquine
CID 456309
Actifed
CID 6437831
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(propylamino)ethanol
CID 432290
Enpiroline
CID 3033333
rel-(alphaR)-alpha-(2R)-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol
CID 3000516
Piperidin-2-yl-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]methanol
CID 328144
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(dipropylamino)ethanol
CID 432292
(AS)-rel-a-(2R)-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol monohydrochloride
CID 441362
(-)-threo-Mefloquine
CID 3000506

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol?
The IUPAC name of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol (CID 90669218) is 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol.
What is the SMILES notation for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol?
The canonical SMILES for 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol is CCCC(CCC)NCC(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-(heptan-4-ylamino)ethanol?
The InChIKey is VTTDAYMUVZQRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N2O/c1-3-5-23(6-4-2)35-17-26(37)20-15-24(18-7-11-21(12-8-18)27(29,30)31)36-25(16-20)19-9-13-22(14-10-19)28(32,33)34/h7-16,23,26,35,37H,3-6,17H2,1-2H3.
What are the key properties of 1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol?
1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptan-4-ylamino)ethanol has a molecular weight of 524.55 g/mol, XLogP of 8.05, 10 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-(heptan-4-ylamino)ethanol is sourced from PubChem (CID 90669218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).