[4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C29H22F5N3O3 — CID 25096222

IUPAC[4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C(=O)Oc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C29H22F5N3O3/c1-17-35-25-16-36(28(39)40-23-12-6-20(7-13-23)29(32,33)34)15-14-24(25)27(38)37(17)26(18-2-8-21(30)9-3-18)19-4-10-22(31)11-5-19/h2-13,26H,14-16H2,1H3
InChIKeyRFUSUJFGESOPTN-UHFFFAOYSA-N
MW555.50 g/mol
LogP6.04
Rot. Bonds4

About [4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096222) has the molecular formula C29H22F5N3O3 and a molecular weight of 555.50 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096222
Molecular FormulaC29H22F5N3O3
Molecular Weight555.50 g/mol
Exact Mass555.16
IUPAC Name[4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C(=O)Oc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C29H22F5N3O3/c1-17-35-25-16-36(28(39)40-23-12-6-20(7-13-23)29(32,33)34)15-14-24(25)27(38)37(17)26(18-2-8-21(30)9-3-18)19-4-10-22(31)11-5-19/h2-13,26H,14-16H2,1H3
InChIKeyRFUSUJFGESOPTN-UHFFFAOYSA-N
XLogP6.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096222) is [4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C(=O)Oc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is RFUSUJFGESOPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N3O3/c1-17-35-25-16-36(28(39)40-23-12-6-20(7-13-23)29(32,33)34)15-14-24(25)27(38)37(17)26(18-2-8-21(30)9-3-18)19-4-10-22(31)11-5-19/h2-13,26H,14-16H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 555.50 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).