4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C25H24ClFN2O2 — CID 3773434

IUPAC4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H24ClFN2O2/c1-14-21(24(31)29-16-10-8-15(27)9-11-16)22(17-6-4-5-7-18(17)26)23-19(28-14)12-25(2,3)13-20(23)30/h4-11,22,28H,12-13H2,1-3H3,(H,29,31)
InChIKeyLMOMWKOSFYAEJB-UHFFFAOYSA-N
MW438.93 g/mol
LogP5.72
Rot. Bonds3

About 4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 3773434) has the molecular formula C25H24ClFN2O2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID3773434
Molecular FormulaC25H24ClFN2O2
Molecular Weight438.93 g/mol
Exact Mass438.15
IUPAC Name4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H24ClFN2O2/c1-14-21(24(31)29-16-10-8-15(27)9-11-16)22(17-6-4-5-7-18(17)26)23-19(28-14)12-25(2,3)13-20(23)30/h4-11,22,28H,12-13H2,1-3H3,(H,29,31)
InChIKeyLMOMWKOSFYAEJB-UHFFFAOYSA-N
XLogP5.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 3773434) is 4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is LMOMWKOSFYAEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O2/c1-14-21(24(31)29-16-10-8-15(27)9-11-16)22(17-6-4-5-7-18(17)26)23-19(28-14)12-25(2,3)13-20(23)30/h4-11,22,28H,12-13H2,1-3H3,(H,29,31).
What are the key properties of 4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 438.93 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 3773434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).