1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide

C32H29F3N6O4 — CID 162659571

IUPAC1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide
SMILESCc1c(C(N)=O)ccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C32H29F3N6O4/c1-18-23(28(37)42)9-10-26-27(18)30(44)41(16-19-5-7-20(8-6-19)29(43)39-22-11-13-38-14-12-22)31(45)40(26)17-21-3-2-4-25(24(21)15-36)32(33,34)35/h2-4,9-14,19-20H,5-8,16-17H2,1H3,(H2,37,42)(H,38,39,43)
InChIKeyPVUNOEJZLPVTPG-UHFFFAOYSA-N
MW618.62 g/mol
LogP4.35
Rot. Bonds7

About 1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide

1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide (PubChem CID 162659571) has the molecular formula C32H29F3N6O4 and a molecular weight of 618.62 g/mol. Its IUPAC name is 1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide.

Molecular Properties

Compound Name1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide
PubChem CID162659571
Molecular FormulaC32H29F3N6O4
Molecular Weight618.62 g/mol
Exact Mass618.22
IUPAC Name1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide
SMILESCc1c(C(N)=O)ccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C32H29F3N6O4/c1-18-23(28(37)42)9-10-26-27(18)30(44)41(16-19-5-7-20(8-6-19)29(43)39-22-11-13-38-14-12-22)31(45)40(26)17-21-3-2-4-25(24(21)15-36)32(33,34)35/h2-4,9-14,19-20H,5-8,16-17H2,1H3,(H2,37,42)(H,38,39,43)
InChIKeyPVUNOEJZLPVTPG-UHFFFAOYSA-N
XLogP4.35
TPSA152.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide?
The IUPAC name of 1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide (CID 162659571) is 1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide.
What is the SMILES notation for 1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide?
The canonical SMILES for 1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide is Cc1c(C(N)=O)ccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N.
What is the InChIKey of 1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide?
The InChIKey is PVUNOEJZLPVTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O4/c1-18-23(28(37)42)9-10-26-27(18)30(44)41(16-19-5-7-20(8-6-19)29(43)39-22-11-13-38-14-12-22)31(45)40(26)17-21-3-2-4-25(24(21)15-36)32(33,34)35/h2-4,9-14,19-20H,5-8,16-17H2,1H3,(H2,37,42)(H,38,39,43).
What are the key properties of 1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide?
1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide has a molecular weight of 618.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide is sourced from PubChem (CID 162659571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).