2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide

C28H31FN2O — CID 71143270

IUPAC2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide
SMILESCC(C)(C)c1ccc(-c2cccc(C3Nc4ccc(F)c(C(N)=O)c4CC3(C)C)c2)cc1
InChIInChI=1S/C28H31FN2O/c1-27(2,3)20-11-9-17(10-12-20)18-7-6-8-19(15-18)25-28(4,5)16-21-23(31-25)14-13-22(29)24(21)26(30)32/h6-15,25,31H,16H2,1-5H3,(H2,30,32)
InChIKeyWBYPISBMRXMQPA-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.62
Rot. Bonds3

About 2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide

2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide (PubChem CID 71143270) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide
PubChem CID71143270
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide
SMILESCC(C)(C)c1ccc(-c2cccc(C3Nc4ccc(F)c(C(N)=O)c4CC3(C)C)c2)cc1
InChIInChI=1S/C28H31FN2O/c1-27(2,3)20-11-9-17(10-12-20)18-7-6-8-19(15-18)25-28(4,5)16-21-23(31-25)14-13-22(29)24(21)26(30)32/h6-15,25,31H,16H2,1-5H3,(H2,30,32)
InChIKeyWBYPISBMRXMQPA-UHFFFAOYSA-N
XLogP6.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide?
The IUPAC name of 2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide (CID 71143270) is 2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide is CC(C)(C)c1ccc(-c2cccc(C3Nc4ccc(F)c(C(N)=O)c4CC3(C)C)c2)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide?
The InChIKey is WBYPISBMRXMQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-27(2,3)20-11-9-17(10-12-20)18-7-6-8-19(15-18)25-28(4,5)16-21-23(31-25)14-13-22(29)24(21)26(30)32/h6-15,25,31H,16H2,1-5H3,(H2,30,32).
What are the key properties of 2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide?
2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 6.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)phenyl]-6-fluoro-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxamide is sourced from PubChem (CID 71143270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).