1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C24H26F3NO — CID 15463274

IUPAC1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCCCCc1ccc(C(=O)CN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H26F3NO/c1-2-3-5-18-8-10-20(11-9-18)23(29)17-28-14-12-19(13-15-28)21-6-4-7-22(16-21)24(25,26)27/h4,6-12,16H,2-3,5,13-15,17H2,1H3
InChIKeyZRAMSBOQXRULBX-UHFFFAOYSA-N
MW401.47 g/mol
LogP6.02
Rot. Bonds7

About 1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 15463274) has the molecular formula C24H26F3NO and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID15463274
Molecular FormulaC24H26F3NO
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCCCCc1ccc(C(=O)CN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H26F3NO/c1-2-3-5-18-8-10-20(11-9-18)23(29)17-28-14-12-19(13-15-28)21-6-4-7-22(16-21)24(25,26)27/h4,6-12,16H,2-3,5,13-15,17H2,1H3
InChIKeyZRAMSBOQXRULBX-UHFFFAOYSA-N
XLogP6.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 15463274) is 1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CCCCc1ccc(C(=O)CN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is ZRAMSBOQXRULBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO/c1-2-3-5-18-8-10-20(11-9-18)23(29)17-28-14-12-19(13-15-28)21-6-4-7-22(16-21)24(25,26)27/h4,6-12,16H,2-3,5,13-15,17H2,1H3.
What are the key properties of 1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 401.47 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 15463274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).