1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

C25H25F4NO — CID 123350216

IUPAC1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC1=C(C(=O)CCCc2ccc(C(F)(F)F)cc2)C=NC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H25F4NO/c1-2-19-15-22(14-18-8-12-21(26)13-9-18)30-16-23(19)24(31)5-3-4-17-6-10-20(11-7-17)25(27,28)29/h6-13,16,22H,2-5,14-15H2,1H3
InChIKeyXSYYLODZOLSBSV-UHFFFAOYSA-N
MW431.47 g/mol
LogP6.53
Rot. Bonds8

About 1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 123350216) has the molecular formula C25H25F4NO and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID123350216
Molecular FormulaC25H25F4NO
Molecular Weight431.47 g/mol
Exact Mass431.19
IUPAC Name1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC1=C(C(=O)CCCc2ccc(C(F)(F)F)cc2)C=NC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H25F4NO/c1-2-19-15-22(14-18-8-12-21(26)13-9-18)30-16-23(19)24(31)5-3-4-17-6-10-20(11-7-17)25(27,28)29/h6-13,16,22H,2-5,14-15H2,1H3
InChIKeyXSYYLODZOLSBSV-UHFFFAOYSA-N
XLogP6.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (CID 123350216) is 1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is CCC1=C(C(=O)CCCc2ccc(C(F)(F)F)cc2)C=NC(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is XSYYLODZOLSBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4NO/c1-2-19-15-22(14-18-8-12-21(26)13-9-18)30-16-23(19)24(31)5-3-4-17-6-10-20(11-7-17)25(27,28)29/h6-13,16,22H,2-5,14-15H2,1H3.
What are the key properties of 1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 431.47 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 123350216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).