N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C30H27F3N4O — CID 54582586

IUPACN-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4C)c3C2)c1
InChIInChI=1S/C30H27F3N4O/c1-3-20-8-6-9-23(17-20)34-29(38)37-16-15-26-25(18-37)27(24-10-5-4-7-19(24)2)36-28(35-26)21-11-13-22(14-12-21)30(31,32)33/h4-14,17H,3,15-16,18H2,1-2H3,(H,34,38)
InChIKeyCAVJYPQRQJHVEV-UHFFFAOYSA-N
MW516.57 g/mol
LogP7.29
Rot. Bonds4

About N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 54582586) has the molecular formula C30H27F3N4O and a molecular weight of 516.57 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID54582586
Molecular FormulaC30H27F3N4O
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC NameN-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(NC(=O)N2CCc3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4C)c3C2)c1
InChIInChI=1S/C30H27F3N4O/c1-3-20-8-6-9-23(17-20)34-29(38)37-16-15-26-25(18-37)27(24-10-5-4-7-19(24)2)36-28(35-26)21-11-13-22(14-12-21)30(31,32)33/h4-14,17H,3,15-16,18H2,1-2H3,(H,34,38)
InChIKeyCAVJYPQRQJHVEV-UHFFFAOYSA-N
XLogP7.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 54582586) is N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CCc1cccc(NC(=O)N2CCc3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4C)c3C2)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is CAVJYPQRQJHVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O/c1-3-20-8-6-9-23(17-20)34-29(38)37-16-15-26-25(18-37)27(24-10-5-4-7-19(24)2)36-28(35-26)21-11-13-22(14-12-21)30(31,32)33/h4-14,17H,3,15-16,18H2,1-2H3,(H,34,38).
What are the key properties of N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 516.57 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 54582586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).