6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid

C26H21F3N2O4 — CID 141267092

IUPAC6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)CN(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)N1c1ccccc1
InChIInChI=1S/C26H21F3N2O4/c1-35-25(34)22-21(24(32)33)16-30(19-8-4-2-5-9-19)23(31(22)20-10-6-3-7-11-20)17-12-14-18(15-13-17)26(27,28)29/h2-15,23H,16H2,1H3,(H,32,33)
InChIKeyVTZCNWWKJHDZKP-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.24
Rot. Bonds5

About 6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid

6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 141267092) has the molecular formula C26H21F3N2O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is 6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid
PubChem CID141267092
Molecular FormulaC26H21F3N2O4
Molecular Weight482.46 g/mol
Exact Mass482.15
IUPAC Name6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)CN(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)N1c1ccccc1
InChIInChI=1S/C26H21F3N2O4/c1-35-25(34)22-21(24(32)33)16-30(19-8-4-2-5-9-19)23(31(22)20-10-6-3-7-11-20)17-12-14-18(15-13-17)26(27,28)29/h2-15,23H,16H2,1H3,(H,32,33)
InChIKeyVTZCNWWKJHDZKP-UHFFFAOYSA-N
XLogP5.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid (CID 141267092) is 6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid is COC(=O)C1=C(C(=O)O)CN(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)N1c1ccccc1.
What is the InChIKey of 6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is VTZCNWWKJHDZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4/c1-35-25(34)22-21(24(32)33)16-30(19-8-4-2-5-9-19)23(31(22)20-10-6-3-7-11-20)17-12-14-18(15-13-17)26(27,28)29/h2-15,23H,16H2,1H3,(H,32,33).
What are the key properties of 6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid?
6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 482.46 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 141267092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).