[4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C27H34F3N3O3 — CID 25094909

IUPAC[4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCCCC(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C27H34F3N3O3/c1-3-4-10-24(19-8-6-5-7-9-19)33-18(2)31-23-17-32(16-15-22(23)25(33)34)26(35)36-21-13-11-20(12-14-21)27(28,29)30/h5-9,20-21,24H,3-4,10-17H2,1-2H3
InChIKeyFFEPXVCSAHNRIV-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.95
Rot. Bonds6

About [4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25094909) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25094909
Molecular FormulaC27H34F3N3O3
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCCCC(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C27H34F3N3O3/c1-3-4-10-24(19-8-6-5-7-9-19)33-18(2)31-23-17-32(16-15-22(23)25(33)34)26(35)36-21-13-11-20(12-14-21)27(28,29)30/h5-9,20-21,24H,3-4,10-17H2,1-2H3
InChIKeyFFEPXVCSAHNRIV-UHFFFAOYSA-N
XLogP5.95
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25094909) is [4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCCCC(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is FFEPXVCSAHNRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c1-3-4-10-24(19-8-6-5-7-9-19)33-18(2)31-23-17-32(16-15-22(23)25(33)34)26(35)36-21-13-11-20(12-14-21)27(28,29)30/h5-9,20-21,24H,3-4,10-17H2,1-2H3.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] 2-methyl-4-oxo-3-(1-phenylpentyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25094909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).