2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C25H25ClF3NO3 — CID 93291411

IUPAC2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C25H25ClF3NO3/c1-15(2)14-33-24(32)23-16(3)30(13-17-5-4-6-20(26)11-17)22(31)12-21(23)18-7-9-19(10-8-18)25(27,28)29/h4-11,15,21H,12-14H2,1-3H3/t21-/m1/s1
InChIKeyAMSUWBZEQUMRFC-OAQYLSRUSA-N
MW479.93 g/mol
LogP6.35
Rot. Bonds6

About 2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 93291411) has the molecular formula C25H25ClF3NO3 and a molecular weight of 479.93 g/mol. Its IUPAC name is 2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID93291411
Molecular FormulaC25H25ClF3NO3
Molecular Weight479.93 g/mol
Exact Mass479.15
IUPAC Name2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C25H25ClF3NO3/c1-15(2)14-33-24(32)23-16(3)30(13-17-5-4-6-20(26)11-17)22(31)12-21(23)18-7-9-19(10-8-18)25(27,28)29/h4-11,15,21H,12-14H2,1-3H3/t21-/m1/s1
InChIKeyAMSUWBZEQUMRFC-OAQYLSRUSA-N
XLogP6.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.93
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 1-[(3-chlorophenyl)methyl]-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854923
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854881
propan-2-yl 1-benzyl-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049386
2-methylpropyl 1-[(3,4-difluorophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854894
2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854375
2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854903
ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662646
2-methylpropyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049453
ethyl (4R)-6-methyl-2-oxo-1-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 98426825
2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854877
benzyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854117
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662669

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 93291411) is 2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1cccc(Cl)c1.
What is the InChIKey of 2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is AMSUWBZEQUMRFC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25ClF3NO3/c1-15(2)14-33-24(32)23-16(3)30(13-17-5-4-6-20(26)11-17)22(31)12-21(23)18-7-9-19(10-8-18)25(27,28)29/h4-11,15,21H,12-14H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 479.93 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 93291411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).