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

C29H29F4N3O3 — CID 25095967

IUPAC[4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C29H29F4N3O3/c1-18-34-25-17-35(28(38)39-23-13-9-21(10-14-23)29(31,32)33)16-15-24(25)27(37)36(18)26(19-5-3-2-4-6-19)20-7-11-22(30)12-8-20/h2-8,11-12,21,23,26H,9-10,13-17H2,1H3
InChIKeyBVEFKBFZXSYTCQ-UHFFFAOYSA-N
MW543.56 g/mol
LogP5.94
Rot. Bonds4

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

[4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25095967) has the molecular formula C29H29F4N3O3 and a molecular weight of 543.56 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25095967
Molecular FormulaC29H29F4N3O3
Molecular Weight543.56 g/mol
Exact Mass543.21
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C29H29F4N3O3/c1-18-34-25-17-35(28(38)39-23-13-9-21(10-14-23)29(31,32)33)16-15-24(25)27(37)36(18)26(19-5-3-2-4-6-19)20-7-11-22(30)12-8-20/h2-8,11-12,21,23,26H,9-10,13-17H2,1H3
InChIKeyBVEFKBFZXSYTCQ-UHFFFAOYSA-N
XLogP5.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25095967) is [4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is BVEFKBFZXSYTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N3O3/c1-18-34-25-17-35(28(38)39-23-13-9-21(10-14-23)29(31,32)33)16-15-24(25)27(37)36(18)26(19-5-3-2-4-6-19)20-7-11-22(30)12-8-20/h2-8,11-12,21,23,26H,9-10,13-17H2,1H3.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 543.56 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25095967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).