2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide

C27H27F3N2O2S — CID 6615681

IUPAC2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H27F3N2O2S/c1-15-22(25(34)32-18-7-5-6-17(12-18)27(28,29)30)23(16-8-10-19(35-4)11-9-16)24-20(31-15)13-26(2,3)14-21(24)33/h5-12,23,31H,13-14H2,1-4H3,(H,32,34)
InChIKeyPDLIXUICZQBEGL-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.67
Rot. Bonds4

About 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide

2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 6615681) has the molecular formula C27H27F3N2O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID6615681
Molecular FormulaC27H27F3N2O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H27F3N2O2S/c1-15-22(25(34)32-18-7-5-6-17(12-18)27(28,29)30)23(16-8-10-19(35-4)11-9-16)24-20(31-15)13-26(2,3)14-21(24)33/h5-12,23,31H,13-14H2,1-4H3,(H,32,34)
InChIKeyPDLIXUICZQBEGL-UHFFFAOYSA-N
XLogP6.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902159
4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902142
2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2901333
2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900161
(4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 98127736
(4S)-2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848707
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3759318
(4S)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1342041
(4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 95166808
2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 46949361
(4S)-4-(2,4-dichlorophenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1023552
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142899

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 6615681) is 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide is CSc1ccc(C2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is PDLIXUICZQBEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O2S/c1-15-22(25(34)32-18-7-5-6-17(12-18)27(28,29)30)23(16-8-10-19(35-4)11-9-16)24-20(31-15)13-26(2,3)14-21(24)33/h5-12,23,31H,13-14H2,1-4H3,(H,32,34).
What are the key properties of 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide?
2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 500.59 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 6615681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).