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

C25H23ClF2N2O2 — CID 3739160

IUPAC4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2F)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H23ClF2N2O2/c1-13-21(24(32)30-18-9-8-16(27)10-17(18)28)22(14-4-6-15(26)7-5-14)23-19(29-13)11-25(2,3)12-20(23)31/h4-10,22,29H,11-12H2,1-3H3,(H,30,32)
InChIKeySDCUHIQYUYMYGL-UHFFFAOYSA-N
MW456.92 g/mol
LogP5.86
Rot. Bonds3

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

4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 3739160) has the molecular formula C25H23ClF2N2O2 and a molecular weight of 456.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID3739160
Molecular FormulaC25H23ClF2N2O2
Molecular Weight456.92 g/mol
Exact Mass456.14
IUPAC Name4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2F)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H23ClF2N2O2/c1-13-21(24(32)30-18-9-8-16(27)10-17(18)28)22(14-4-6-15(26)7-5-14)23-19(29-13)11-25(2,3)12-20(23)31/h4-10,22,29H,11-12H2,1-3H3,(H,30,32)
InChIKeySDCUHIQYUYMYGL-UHFFFAOYSA-N
XLogP5.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.92
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 3739160) is 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2F)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is SDCUHIQYUYMYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O2/c1-13-21(24(32)30-18-9-8-16(27)10-17(18)28)22(14-4-6-15(26)7-5-14)23-19(29-13)11-25(2,3)12-20(23)31/h4-10,22,29H,11-12H2,1-3H3,(H,30,32).
What are the key properties of 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 456.92 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 3739160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).