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

C30H26F3N5O3 — CID 162673431

IUPAC4-[[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)c3ccccc32)cccc1C(F)(F)F
InChIInChI=1S/C30H26F3N5O3/c31-30(32,33)25-6-3-4-21(24(25)16-34)18-37-26-7-2-1-5-23(26)28(40)38(29(37)41)17-19-8-10-20(11-9-19)27(39)36-22-12-14-35-15-13-22/h1-7,12-15,19-20H,8-11,17-18H2,(H,35,36,39)
InChIKeyJYHGLYFYVGECPO-UHFFFAOYSA-N
MW561.56 g/mol
LogP4.94
Rot. Bonds6

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

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 162673431) has the molecular formula C30H26F3N5O3 and a molecular weight of 561.56 g/mol. Its IUPAC name is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID162673431
Molecular FormulaC30H26F3N5O3
Molecular Weight561.56 g/mol
Exact Mass561.20
IUPAC Name4-[[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)c3ccccc32)cccc1C(F)(F)F
InChIInChI=1S/C30H26F3N5O3/c31-30(32,33)25-6-3-4-21(24(25)16-34)18-37-26-7-2-1-5-23(26)28(40)38(29(37)41)17-19-8-10-20(11-9-19)27(39)36-22-12-14-35-15-13-22/h1-7,12-15,19-20H,8-11,17-18H2,(H,35,36,39)
InChIKeyJYHGLYFYVGECPO-UHFFFAOYSA-N
XLogP4.94
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[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

Sj-733
CID 89508529
(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 71276330
4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 90024907
DC-CPin711
CID 162656638
US9657015, Example 33
CID 118694099
US9657015, Example 34
CID 118871588
US9290457, Example 1.47
CID 124081327
US9290457, Example 1.48
CID 124081328
US9290457, Example 1.68
CID 124081348
3-(2-fluorophenyl)-2-(3-pyridinyl)-2,3-dihydro-4(1H)-quinazolinone
CID 15557555
N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70696351
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 155546076

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 162673431) is 4-[[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-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[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)c3ccccc32)cccc1C(F)(F)F.
What is the InChIKey of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is JYHGLYFYVGECPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3/c31-30(32,33)25-6-3-4-21(24(25)16-34)18-37-26-7-2-1-5-23(26)28(40)38(29(37)41)17-19-8-10-20(11-9-19)27(39)36-22-12-14-35-15-13-22/h1-7,12-15,19-20H,8-11,17-18H2,(H,35,36,39).
What are the key properties of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 561.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 162673431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).