4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

C25H21ClF3N3O4 — CID 72549784

IUPAC4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)O)CC3)c(=O)c3cc(Cl)ccc32)cccc1C(F)(F)F
InChIInChI=1S/C25H21ClF3N3O4/c26-17-8-9-21-18(10-17)22(33)32(12-14-4-6-15(7-5-14)23(34)35)24(36)31(21)13-16-2-1-3-20(19(16)11-30)25(27,28)29/h1-3,8-10,14-15H,4-7,12-13H2,(H,34,35)
InChIKeyNDBFKWTYFXHQQN-UHFFFAOYSA-N
MW519.91 g/mol
LogP4.65
Rot. Bonds5

About 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 72549784) has the molecular formula C25H21ClF3N3O4 and a molecular weight of 519.91 g/mol. Its IUPAC name is 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID72549784
Molecular FormulaC25H21ClF3N3O4
Molecular Weight519.91 g/mol
Exact Mass519.12
IUPAC Name4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)O)CC3)c(=O)c3cc(Cl)ccc32)cccc1C(F)(F)F
InChIInChI=1S/C25H21ClF3N3O4/c26-17-8-9-21-18(10-17)22(33)32(12-14-4-6-15(7-5-14)23(34)35)24(36)31(21)13-16-2-1-3-20(19(16)11-30)25(27,28)29/h1-3,8-10,14-15H,4-7,12-13H2,(H,34,35)
InChIKeyNDBFKWTYFXHQQN-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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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 72549784) is 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is N#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)O)CC3)c(=O)c3cc(Cl)ccc32)cccc1C(F)(F)F.
What is the InChIKey of 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NDBFKWTYFXHQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4/c26-17-8-9-21-18(10-17)22(33)32(12-14-4-6-15(7-5-14)23(34)35)24(36)31(21)13-16-2-1-3-20(19(16)11-30)25(27,28)29/h1-3,8-10,14-15H,4-7,12-13H2,(H,34,35).
What are the key properties of 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[6-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 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 72549784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).