N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide

C26H17ClF3N5OS — CID 134544032

IUPACN-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
SMILESCSc1cnc(Nc2ccc(C(=O)Nc3cccc(Cl)c3C(F)(F)F)cc2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C26H17ClF3N5OS/c1-37-21-14-32-25(35-23(21)16-7-5-15(13-31)6-8-16)33-18-11-9-17(10-12-18)24(36)34-20-4-2-3-19(27)22(20)26(28,29)30/h2-12,14H,1H3,(H,34,36)(H,32,33,35)
InChIKeyLZQBVRCLHFKBSH-UHFFFAOYSA-N
MW539.97 g/mol
LogP7.41
Rot. Bonds6

About N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide

N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide (PubChem CID 134544032) has the molecular formula C26H17ClF3N5OS and a molecular weight of 539.97 g/mol. Its IUPAC name is N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
PubChem CID134544032
Molecular FormulaC26H17ClF3N5OS
Molecular Weight539.97 g/mol
Exact Mass539.08
IUPAC NameN-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
SMILESCSc1cnc(Nc2ccc(C(=O)Nc3cccc(Cl)c3C(F)(F)F)cc2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C26H17ClF3N5OS/c1-37-21-14-32-25(35-23(21)16-7-5-15(13-31)6-8-16)33-18-11-9-17(10-12-18)24(36)34-20-4-2-3-19(27)22(20)26(28,29)30/h2-12,14H,1H3,(H,34,36)(H,32,33,35)
InChIKeyLZQBVRCLHFKBSH-UHFFFAOYSA-N
XLogP7.41
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanoanilino)-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268383
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541388
6-(4-cyanoanilino)-N-(2,3-dichlorophenyl)pyridine-3-carboxamide
CID 109164958
N-(4-cyanophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109270050
N-(2-chlorophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268616
4-cyano-N-(2,3-dichlorophenyl)benzamide
CID 23761721
N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541427
2-chloro-6-[(4-cyanobenzoyl)amino]benzoic acid
CID 63723423
2-(4-cyanoanilino)-N-(2,6-difluorophenyl)pyrimidine-5-carboxamide
CID 109270726
4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 134541765
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
CID 109268313

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide (CID 134544032) is N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide is CSc1cnc(Nc2ccc(C(=O)Nc3cccc(Cl)c3C(F)(F)F)cc2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
The InChIKey is LZQBVRCLHFKBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N5OS/c1-37-21-14-32-25(35-23(21)16-7-5-15(13-31)6-8-16)33-18-11-9-17(10-12-18)24(36)34-20-4-2-3-19(27)22(20)26(28,29)30/h2-12,14H,1H3,(H,34,36)(H,32,33,35).
What are the key properties of N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide has a molecular weight of 539.97 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 134544032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).