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

C24H17F3N4O4 — CID 11540282

IUPAC4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3c2=O)cc1
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)17-3-1-2-15(8-17)10-29-21(32)19-9-18-20(11-28-19)30-13-31(22(18)33)12-14-4-6-16(7-5-14)23(34)35/h1-9,11,13H,10,12H2,(H,29,32)(H,34,35)
InChIKeyBMNQZQLFLYGSKQ-UHFFFAOYSA-N
MW482.42 g/mol
LogP3.49
Rot. Bonds6

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

4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 11540282) has the molecular formula C24H17F3N4O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is 4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID11540282
Molecular FormulaC24H17F3N4O4
Molecular Weight482.42 g/mol
Exact Mass482.12
IUPAC Name4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3c2=O)cc1
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)17-3-1-2-15(8-17)10-29-21(32)19-9-18-20(11-28-19)30-13-31(22(18)33)12-14-4-6-16(7-5-14)23(34)35/h1-9,11,13H,10,12H2,(H,29,32)(H,34,35)
InChIKeyBMNQZQLFLYGSKQ-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 11540282) is 4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3c2=O)cc1.
What is the InChIKey of 4-[[4-oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is BMNQZQLFLYGSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O4/c25-24(26,27)17-3-1-2-15(8-17)10-29-21(32)19-9-18-20(11-28-19)30-13-31(22(18)33)12-14-4-6-16(7-5-14)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-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[4-oxo-6-[[3-(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-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11540282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).