methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate

C22H15F10NO4S — CID 167097298

IUPACmethyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
SMILESCOC(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N(C(C)=O)C(=O)c1ccc(C(F)(F)F)cc1SC
InChIInChI=1S/C22H15F10NO4S/c1-10(34)33(17(35)13-6-4-12(20(24,25)26)9-16(13)38-3)15-7-5-11(8-14(15)18(36)37-2)19(23,21(27,28)29)22(30,31)32/h4-9H,1-3H3
InChIKeyZAZVWDBFYFUIJB-UHFFFAOYSA-N
MW579.41 g/mol
LogP6.70
Rot. Bonds5

About methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate

methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate (PubChem CID 167097298) has the molecular formula C22H15F10NO4S and a molecular weight of 579.41 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
PubChem CID167097298
Molecular FormulaC22H15F10NO4S
Molecular Weight579.41 g/mol
Exact Mass579.06
IUPAC Namemethyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
SMILESCOC(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N(C(C)=O)C(=O)c1ccc(C(F)(F)F)cc1SC
InChIInChI=1S/C22H15F10NO4S/c1-10(34)33(17(35)13-6-4-12(20(24,25)26)9-16(13)38-3)15-7-5-11(8-14(15)18(36)37-2)19(23,21(27,28)29)22(30,31)32/h4-9H,1-3H3
InChIKeyZAZVWDBFYFUIJB-UHFFFAOYSA-N
XLogP6.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.41
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate 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

methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate
CID 167097312
methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 134509855
methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 167097286
2-methylsulfanyl-4-(trifluoromethyl)benzoyl chloride
CID 15452082
methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate
CID 141413028
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
2-ethylsulfanyl-N-methyl-4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 118035681
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The IUPAC name of methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate (CID 167097298) is methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate is COC(=O)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N(C(C)=O)C(=O)c1ccc(C(F)(F)F)cc1SC.
What is the InChIKey of methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The InChIKey is ZAZVWDBFYFUIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F10NO4S/c1-10(34)33(17(35)13-6-4-12(20(24,25)26)9-16(13)38-3)15-7-5-11(8-14(15)18(36)37-2)19(23,21(27,28)29)22(30,31)32/h4-9H,1-3H3.
What are the key properties of methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate has a molecular weight of 579.41 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate is sourced from PubChem (CID 167097298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).