6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane

C27H33F3N2 — CID 142125677

IUPAC6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane
SMILESC=C(NC1=CC(c2ccccc2C(F)(F)F)NC(C)=C1)c1ccccc1C.CCCCC
InChIInChI=1S/C22H21F3N2.C5H12/c1-14-8-4-5-9-18(14)16(3)27-17-12-15(2)26-21(13-17)19-10-6-7-11-20(19)22(23,24)25;1-3-5-4-2/h4-13,21,26-27H,3H2,1-2H3;3-5H2,1-2H3
InChIKeyFOWPZAFECNFITF-UHFFFAOYSA-N
MW442.57 g/mol
LogP7.90
Rot. Bonds6

About 6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane

6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane (PubChem CID 142125677) has the molecular formula C27H33F3N2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane.

Molecular Properties

Compound Name6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane
PubChem CID142125677
Molecular FormulaC27H33F3N2
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane
SMILESC=C(NC1=CC(c2ccccc2C(F)(F)F)NC(C)=C1)c1ccccc1C.CCCCC
InChIInChI=1S/C22H21F3N2.C5H12/c1-14-8-4-5-9-18(14)16(3)27-17-12-15(2)26-21(13-17)19-10-6-7-11-20(19)22(23,24)25;1-3-5-4-2/h4-13,21,26-27H,3H2,1-2H3;3-5H2,1-2H3
InChIKeyFOWPZAFECNFITF-UHFFFAOYSA-N
XLogP7.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane?
The IUPAC name of 6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane (CID 142125677) is 6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane.
What is the SMILES notation for 6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane?
The canonical SMILES for 6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane is C=C(NC1=CC(c2ccccc2C(F)(F)F)NC(C)=C1)c1ccccc1C.CCCCC.
What is the InChIKey of 6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane?
The InChIKey is FOWPZAFECNFITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2.C5H12/c1-14-8-4-5-9-18(14)16(3)27-17-12-15(2)26-21(13-17)19-10-6-7-11-20(19)22(23,24)25;1-3-5-4-2/h4-13,21,26-27H,3H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane?
6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane has a molecular weight of 442.57 g/mol, XLogP of 7.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-(2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine;pentane is sourced from PubChem (CID 142125677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).