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

C25H23Cl2FN2O2 — CID 1023552

IUPAC(4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H23Cl2FN2O2/c1-13-21(24(32)30-16-6-4-5-15(28)10-16)22(17-8-7-14(26)9-18(17)27)23-19(29-13)11-25(2,3)12-20(23)31/h4-10,22,29H,11-12H2,1-3H3,(H,30,32)/t22-/m1/s1
InChIKeyBDMXGYFEYLVVMW-JOCHJYFZSA-N
MW473.38 g/mol
LogP6.38
Rot. Bonds3

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

(4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 1023552) has the molecular formula C25H23Cl2FN2O2 and a molecular weight of 473.38 g/mol. Its IUPAC name is (4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID1023552
Molecular FormulaC25H23Cl2FN2O2
Molecular Weight473.38 g/mol
Exact Mass472.11
IUPAC Name(4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H23Cl2FN2O2/c1-13-21(24(32)30-16-6-4-5-15(28)10-16)22(17-8-7-14(26)9-18(17)27)23-19(29-13)11-25(2,3)12-20(23)31/h4-10,22,29H,11-12H2,1-3H3,(H,30,32)/t22-/m1/s1
InChIKeyBDMXGYFEYLVVMW-JOCHJYFZSA-N
XLogP6.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022543
N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902159
(4R)-4-(2-chlorophenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023463
methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203
(4S)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1342041
4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902142
(4R)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1340169
(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848650
cyclohexyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103160
2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38990130
N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2949258
2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 6615681

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 1023552) is (4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is BDMXGYFEYLVVMW-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O2/c1-13-21(24(32)30-16-6-4-5-15(28)10-16)22(17-8-7-14(26)9-18(17)27)23-19(29-13)11-25(2,3)12-20(23)31/h4-10,22,29H,11-12H2,1-3H3,(H,30,32)/t22-/m1/s1.
What are the key properties of (4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 473.38 g/mol, XLogP of 6.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 1023552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).