3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile

C25H17ClF3N7O2 — CID 178013097

IUPAC3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cnc(-c3nc(Nc4ccc(N5CCOCC5=O)cc4)ncc3C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C25H17ClF3N7O2/c26-19-9-15(10-30)1-6-21(19)35-12-20(32-14-35)23-18(25(27,28)29)11-31-24(34-23)33-16-2-4-17(5-3-16)36-7-8-38-13-22(36)37/h1-6,9,11-12,14H,7-8,13H2,(H,31,33,34)
InChIKeyUYBCWGRJDBPBIK-UHFFFAOYSA-N
MW539.91 g/mol
LogP4.98
Rot. Bonds5

About 3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile

3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile (PubChem CID 178013097) has the molecular formula C25H17ClF3N7O2 and a molecular weight of 539.91 g/mol. Its IUPAC name is 3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile
PubChem CID178013097
Molecular FormulaC25H17ClF3N7O2
Molecular Weight539.91 g/mol
Exact Mass539.11
IUPAC Name3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cnc(-c3nc(Nc4ccc(N5CCOCC5=O)cc4)ncc3C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C25H17ClF3N7O2/c26-19-9-15(10-30)1-6-21(19)35-12-20(32-14-35)23-18(25(27,28)29)11-31-24(34-23)33-16-2-4-17(5-3-16)36-7-8-38-13-22(36)37/h1-6,9,11-12,14H,7-8,13H2,(H,31,33,34)
InChIKeyUYBCWGRJDBPBIK-UHFFFAOYSA-N
XLogP4.98
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.91
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
CID 178013160
4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile
CID 91756795
3-chloro-4-[3-chloro-4-[5-chloro-2-[4-[(4S)-4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
CID 178013083
3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
CID 178013073
4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 170790883
4-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidine-5-carbonitrile
CID 178013074
2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile
CID 134143846
4-[4-[[5-chloro-4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]morpholin-3-one
CID 178013183
4-(4-methyl-2-piperidin-4-yl-1,3-thiazol-5-yl)-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidine-5-carbonitrile
CID 178013023
1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazolidin-2-one
CID 178013024
4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one
CID 178013180
5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one
CID 178013110

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile (CID 178013097) is 3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile is N#Cc1ccc(-n2cnc(-c3nc(Nc4ccc(N5CCOCC5=O)cc4)ncc3C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile?
The InChIKey is UYBCWGRJDBPBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N7O2/c26-19-9-15(10-30)1-6-21(19)35-12-20(32-14-35)23-18(25(27,28)29)11-31-24(34-23)33-16-2-4-17(5-3-16)36-7-8-38-13-22(36)37/h1-6,9,11-12,14H,7-8,13H2,(H,31,33,34).
What are the key properties of 3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile?
3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile has a molecular weight of 539.91 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile is sourced from PubChem (CID 178013097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).