6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane

C33H42F4N2 — CID 142127883

IUPAC6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane
SMILESC=C(NC1=CC(c2ccccc2C(F)(F)F)NC(C2CCCCC2)=C1)c1ccc(F)cc1C.CCCCCC
InChIInChI=1S/C27H28F4N2.C6H14/c1-17-14-20(28)12-13-22(17)18(2)32-21-15-25(19-8-4-3-5-9-19)33-26(16-21)23-10-6-7-11-24(23)27(29,30)31;1-3-5-6-4-2/h6-7,10-16,19,26,32-33H,2-5,8-9H2,1H3;3-6H2,1-2H3
InChIKeyKYZBGKFTQCFRHZ-UHFFFAOYSA-N
MW542.71 g/mol
LogP9.99
Rot. Bonds8

About 6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane

6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane (PubChem CID 142127883) has the molecular formula C33H42F4N2 and a molecular weight of 542.71 g/mol. Its IUPAC name is 6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane.

Molecular Properties

Compound Name6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane
PubChem CID142127883
Molecular FormulaC33H42F4N2
Molecular Weight542.71 g/mol
Exact Mass542.33
IUPAC Name6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane
SMILESC=C(NC1=CC(c2ccccc2C(F)(F)F)NC(C2CCCCC2)=C1)c1ccc(F)cc1C.CCCCCC
InChIInChI=1S/C27H28F4N2.C6H14/c1-17-14-20(28)12-13-22(17)18(2)32-21-15-25(19-8-4-3-5-9-19)33-26(16-21)23-10-6-7-11-24(23)27(29,30)31;1-3-5-6-4-2/h6-7,10-16,19,26,32-33H,2-5,8-9H2,1H3;3-6H2,1-2H3
InChIKeyKYZBGKFTQCFRHZ-UHFFFAOYSA-N
XLogP9.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane
CID 142125677
N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane
CID 142126193
N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane
CID 142127632
N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,7,8-tetrahydro-1,7-naphthyridin-4-amine
CID 142125686
ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine
CID 142126911
6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine
CID 142127007
N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine
CID 142126833
N-[1-(2-butylphenyl)ethenyl]-6-piperazin-2-yl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-amine
CID 142126660
4-bromo-1-cyclohexyl-2-(trifluoromethyl)benzene;1-cyclohexyl-2-(trifluoromethyl)benzene
CID 158368291
N-[[2-[2-(trifluoromethyl)phenyl]cycloheptyl]methyl]ethanamine
CID 81032598
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
N-cycloheptyl-4-fluoro-N,2-dimethylbenzamide
CID 113268593

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane?
The IUPAC name of 6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane (CID 142127883) is 6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane.
What is the SMILES notation for 6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane?
The canonical SMILES for 6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane is C=C(NC1=CC(c2ccccc2C(F)(F)F)NC(C2CCCCC2)=C1)c1ccc(F)cc1C.CCCCCC.
What is the InChIKey of 6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane?
The InChIKey is KYZBGKFTQCFRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N2.C6H14/c1-17-14-20(28)12-13-22(17)18(2)32-21-15-25(19-8-4-3-5-9-19)33-26(16-21)23-10-6-7-11-24(23)27(29,30)31;1-3-5-6-4-2/h6-7,10-16,19,26,32-33H,2-5,8-9H2,1H3;3-6H2,1-2H3.
What are the key properties of 6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane?
6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane has a molecular weight of 542.71 g/mol, XLogP of 9.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-N-[1-(4-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;hexane is sourced from PubChem (CID 142127883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).