2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

C25H21ClF3N3O4 — CID 90024778

IUPAC2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(Cn2c(=O)n(CC3CCCCC3C(=O)O)c(=O)c3c(Cl)cccc32)cccc1C(F)(F)F
InChIInChI=1S/C25H21ClF3N3O4/c26-19-9-4-10-20-21(19)22(33)32(13-14-5-1-2-7-16(14)23(34)35)24(36)31(20)12-15-6-3-8-18(17(15)11-30)25(27,28)29/h3-4,6,8-10,14,16H,1-2,5,7,12-13H2,(H,34,35)
InChIKeyNBFRFGBZEFECMG-UHFFFAOYSA-N
MW519.91 g/mol
LogP4.65
Rot. Bonds5

About 2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 90024778) has the molecular formula C25H21ClF3N3O4 and a molecular weight of 519.91 g/mol. Its IUPAC name is 2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID90024778
Molecular FormulaC25H21ClF3N3O4
Molecular Weight519.91 g/mol
Exact Mass519.12
IUPAC Name2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(Cn2c(=O)n(CC3CCCCC3C(=O)O)c(=O)c3c(Cl)cccc32)cccc1C(F)(F)F
InChIInChI=1S/C25H21ClF3N3O4/c26-19-9-4-10-20-21(19)22(33)32(13-14-5-1-2-7-16(14)23(34)35)24(36)31(20)12-15-6-3-8-18(17(15)11-30)25(27,28)29/h3-4,6,8-10,14,16H,1-2,5,7,12-13H2,(H,34,35)
InChIKeyNBFRFGBZEFECMG-UHFFFAOYSA-N
XLogP4.65
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.91
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cyclohexanecarboxylic acid, 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1,4-dihydro-5-methyl-2,4-dioxo-3(2H)-quinazolinyl]methyl]-, trans-
CID 72549782
Cyclohexanecarboxylic acid, 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1,4-dihydro-2,4-dioxo-3(2H)-quinazolinyl]methyl]-, trans-
CID 72549316
4-[[5-Chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549539
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549540
Tnks1/2-IN-1
CID 72549541
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549542
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
CID 72549781
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549783
4-[[6-Chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549784
4-[[5-Chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 90015471
4-[[3-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
CID 90015518
2-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 90023643

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 90024778) is 2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is N#Cc1c(Cn2c(=O)n(CC3CCCCC3C(=O)O)c(=O)c3c(Cl)cccc32)cccc1C(F)(F)F.
What is the InChIKey of 2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NBFRFGBZEFECMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4/c26-19-9-4-10-20-21(19)22(33)32(13-14-5-1-2-7-16(14)23(34)35)24(36)31(20)12-15-6-3-8-18(17(15)11-30)25(27,28)29/h3-4,6,8-10,14,16H,1-2,5,7,12-13H2,(H,34,35).
What are the key properties of 2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 519.91 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90024778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).