4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

C24H17F3N4O4 — CID 11496709

IUPAC4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(C(F)(F)F)cc4)cc3c2=O)cc1
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)17-7-3-14(4-8-17)10-29-21(32)19-9-18-20(11-28-19)30-13-31(22(18)33)12-15-1-5-16(6-2-15)23(34)35/h1-9,11,13H,10,12H2,(H,29,32)(H,34,35)
InChIKeyVTTPLBXIWFSZRK-UHFFFAOYSA-N
MW482.42 g/mol
LogP3.49
Rot. Bonds6

About 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 11496709) has the molecular formula C24H17F3N4O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID11496709
Molecular FormulaC24H17F3N4O4
Molecular Weight482.42 g/mol
Exact Mass482.12
IUPAC Name4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(C(F)(F)F)cc4)cc3c2=O)cc1
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)17-7-3-14(4-8-17)10-29-21(32)19-9-18-20(11-28-19)30-13-31(22(18)33)12-15-1-5-16(6-2-15)23(34)35/h1-9,11,13H,10,12H2,(H,29,32)(H,34,35)
InChIKeyVTTPLBXIWFSZRK-UHFFFAOYSA-N
XLogP3.49
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N10-(Trifluoroacetyl)pteroic acid
CID 135405262
4-((6-(4-methoxybenzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3(4H)-yl)methyl)benzoic acid
CID 11259332
4-[[6-[(4-Chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11503290
4-[[4-Oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11540282
4-[[6-[(3-Chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11554178
4-[[6-[(3-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11561070
4-[[4-Oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11604052
4-[[6-[(4-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11618883
4-[[6-[(4-Methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11619541
4-[[6-[(3-Methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11662242
4-[[6-(Benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11668791
4-[[6-[(2-Methoxy-4-pyridinyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11698000

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 11496709) is 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(C(F)(F)F)cc4)cc3c2=O)cc1.
What is the InChIKey of 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is VTTPLBXIWFSZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O4/c25-24(26,27)17-7-3-14(4-8-17)10-29-21(32)19-9-18-20(11-28-19)30-13-31(22(18)33)12-15-1-5-16(6-2-15)23(34)35/h1-9,11,13H,10,12H2,(H,29,32)(H,34,35).
What are the key properties of 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 482.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11496709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).