4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

C30H25ClF3N5O3 — CID 162654697

IUPAC4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESN#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)Nc4ccncc4)CC3)c(=O)c3c(Cl)cccc32)cccc1C(F)(F)F
InChIInChI=1S/C30H25ClF3N5O3/c31-24-5-2-6-25-26(24)28(41)39(16-18-7-9-19(10-8-18)27(40)37-21-11-13-36-14-12-21)29(42)38(25)17-20-3-1-4-23(22(20)15-35)30(32,33)34/h1-6,11-14,18-19H,7-10,16-17H2,(H,36,37,40)
InChIKeyQWYZLCULSMFWLC-UHFFFAOYSA-N
MW596.01 g/mol
LogP5.60
Rot. Bonds6

About 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 162654697) has the molecular formula C30H25ClF3N5O3 and a molecular weight of 596.01 g/mol. Its IUPAC name is 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID162654697
Molecular FormulaC30H25ClF3N5O3
Molecular Weight596.01 g/mol
Exact Mass595.16
IUPAC Name4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESN#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)Nc4ccncc4)CC3)c(=O)c3c(Cl)cccc32)cccc1C(F)(F)F
InChIInChI=1S/C30H25ClF3N5O3/c31-24-5-2-6-25-26(24)28(41)39(16-18-7-9-19(10-8-18)27(40)37-21-11-13-36-14-12-21)29(42)38(25)17-20-3-1-4-23(22(20)15-35)30(32,33)34/h1-6,11-14,18-19H,7-10,16-17H2,(H,36,37,40)
InChIKeyQWYZLCULSMFWLC-UHFFFAOYSA-N
XLogP5.60
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.01
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 90024907
4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 162650603
4-[[1-[(2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 162657285
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 162658620
1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxo-3-[[4-(pyridin-4-ylcarbamoyl)cyclohexyl]methyl]quinazoline-6-carboxamide
CID 162659571
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide
CID 162660061
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 162667105
4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 162667681
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 162668870
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 162673431
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 162675703
N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171577940

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 162654697) is 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is N#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)Nc4ccncc4)CC3)c(=O)c3c(Cl)cccc32)cccc1C(F)(F)F.
What is the InChIKey of 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is QWYZLCULSMFWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N5O3/c31-24-5-2-6-25-26(24)28(41)39(16-18-7-9-19(10-8-18)27(40)37-21-11-13-36-14-12-21)29(42)38(25)17-20-3-1-4-23(22(20)15-35)30(32,33)34/h1-6,11-14,18-19H,7-10,16-17H2,(H,36,37,40).
What are the key properties of 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 596.01 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 162654697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).