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

C25H24F5NO3 — CID 93331888

IUPAC2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2C(F)(F)F)CC(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C25H24F5NO3/c1-14(2)13-34-24(33)22-15(3)31(12-16-7-6-10-20(26)23(16)27)21(32)11-18(22)17-8-4-5-9-19(17)25(28,29)30/h4-10,14,18H,11-13H2,1-3H3/t18-/m0/s1
InChIKeyQUXBNRCWAWAJAX-SFHVURJKSA-N
MW481.46 g/mol
LogP5.97
Rot. Bonds6

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

2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 93331888) has the molecular formula C25H24F5NO3 and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID93331888
Molecular FormulaC25H24F5NO3
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC Name2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2C(F)(F)F)CC(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C25H24F5NO3/c1-14(2)13-34-24(33)22-15(3)31(12-16-7-6-10-20(26)23(16)27)21(32)11-18(22)17-8-4-5-9-19(17)25(28,29)30/h4-10,14,18H,11-13H2,1-3H3/t18-/m0/s1
InChIKeyQUXBNRCWAWAJAX-SFHVURJKSA-N
XLogP5.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 93331888) is 2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2C(F)(F)F)CC(=O)N1Cc1cccc(F)c1F.
What is the InChIKey of 2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is QUXBNRCWAWAJAX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24F5NO3/c1-14(2)13-34-24(33)22-15(3)31(12-16-7-6-10-20(26)23(16)27)21(32)11-18(22)17-8-4-5-9-19(17)25(28,29)30/h4-10,14,18H,11-13H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 481.46 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4S)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 93331888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).