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

C25H23BrF2N2O2 — CID 3822088

IUPAC4-(4-bromophenyl)-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(Br)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H23BrF2N2O2/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)
InChIKeyNCDLLOWHNAJHCS-UHFFFAOYSA-N
MW501.37 g/mol
LogP5.97
Rot. Bonds3

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

4-(4-bromophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 3822088) has the molecular formula C25H23BrF2N2O2 and a molecular weight of 501.37 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID3822088
Molecular FormulaC25H23BrF2N2O2
Molecular Weight501.37 g/mol
Exact Mass500.09
IUPAC Name4-(4-bromophenyl)-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(Br)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H23BrF2N2O2/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)
InChIKeyNCDLLOWHNAJHCS-UHFFFAOYSA-N
XLogP5.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluorophenyl)-4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2901043
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142899
(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848650
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
4-(3-bromophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3144729
(4R)-4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1012044
4-(3-fluorophenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142947
N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902159
N-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 6620698
4-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900697
(4S)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996833
(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 30135373

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(4-bromophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 3822088) is 4-(4-bromophenyl)-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-bromophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(4-bromophenyl)-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(Br)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(4-bromophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is NCDLLOWHNAJHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF2N2O2/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-bromophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(4-bromophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 501.37 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 3822088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).