N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide

C27H22F3N3O3S — CID 4689726

IUPACN-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(OC)nc(C(Sc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)c2ccccc2)n1
InChIInChI=1S/C27H22F3N3O3S/c1-35-22-16-23(36-2)33-25(32-22)24(17-7-4-3-5-8-17)37-21-13-11-20(12-14-21)31-26(34)18-9-6-10-19(15-18)27(28,29)30/h3-16,24H,1-2H3,(H,31,34)
InChIKeyYEZVQPVWNOIPMY-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.65
Rot. Bonds8

About N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide

N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 4689726) has the molecular formula C27H22F3N3O3S and a molecular weight of 525.55 g/mol. Its IUPAC name is N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID4689726
Molecular FormulaC27H22F3N3O3S
Molecular Weight525.55 g/mol
Exact Mass525.13
IUPAC NameN-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(OC)nc(C(Sc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)c2ccccc2)n1
InChIInChI=1S/C27H22F3N3O3S/c1-35-22-16-23(36-2)33-25(32-22)24(17-7-4-3-5-8-17)37-21-13-11-20(12-14-21)31-26(34)18-9-6-10-19(15-18)27(28,29)30/h3-16,24H,1-2H3,(H,31,34)
InChIKeyYEZVQPVWNOIPMY-UHFFFAOYSA-N
XLogP6.65
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21168732
dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate
CID 168567399
3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21169020
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
N-(3-amino-5-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 69057355
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
N-[4-(cyclopropanecarbonylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 25275995
3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 23098947
3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 18903236
4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907196

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide (CID 4689726) is N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide is COc1cc(OC)nc(C(Sc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)c2ccccc2)n1.
What is the InChIKey of N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YEZVQPVWNOIPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3S/c1-35-22-16-23(36-2)33-25(32-22)24(17-7-4-3-5-8-17)37-21-13-11-20(12-14-21)31-26(34)18-9-6-10-19(15-18)27(28,29)30/h3-16,24H,1-2H3,(H,31,34).
What are the key properties of N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide?
N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.55 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4689726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).