2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol

C27H26F6N2O — CID 5379854

IUPAC2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol
SMILESCCCCNCC(O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F6N2O/c1-2-3-14-34-17-25(36)20-15-23(13-6-18-4-9-21(10-5-18)26(28,29)30)35-24(16-20)19-7-11-22(12-8-19)27(31,32)33/h4-13,15-16,25,34,36H,2-3,14,17H2,1H3/b13-6+
InChIKeyFLVVNUOVRIIWEN-AWNIVKPZSA-N
MW508.51 g/mol
LogP7.38
Rot. Bonds9

About 2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol

2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol (PubChem CID 5379854) has the molecular formula C27H26F6N2O and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol
PubChem CID5379854
Molecular FormulaC27H26F6N2O
Molecular Weight508.51 g/mol
Exact Mass508.19
IUPAC Name2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol
SMILESCCCCNCC(O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F6N2O/c1-2-3-14-34-17-25(36)20-15-23(13-6-18-4-9-21(10-5-18)26(28,29)30)35-24(16-20)19-7-11-22(12-8-19)27(31,32)33/h4-13,15-16,25,34,36H,2-3,14,17H2,1H3/b13-6+
InChIKeyFLVVNUOVRIIWEN-AWNIVKPZSA-N
XLogP7.38
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 57.38
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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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol?
The IUPAC name of 2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol (CID 5379854) is 2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol.
What is the SMILES notation for 2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol?
The canonical SMILES for 2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol is CCCCNCC(O)c1cc(/C=C/c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol?
The InChIKey is FLVVNUOVRIIWEN-AWNIVKPZSA-N. The full InChI is InChI=1S/C27H26F6N2O/c1-2-3-14-34-17-25(36)20-15-23(13-6-18-4-9-21(10-5-18)26(28,29)30)35-24(16-20)19-7-11-22(12-8-19)27(31,32)33/h4-13,15-16,25,34,36H,2-3,14,17H2,1H3/b13-6+.
What are the key properties of 2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol?
2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol has a molecular weight of 508.51 g/mol, XLogP of 7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-[2-[4-(trifluoromethyl)phenyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]ethanol is sourced from PubChem (CID 5379854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).