3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid

C18H16F3NO3S — CID 155188069

IUPAC3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
SMILESCc1ccc(C(=O)O)c(NC(=O)SCc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C18H16F3NO3S/c1-10-3-8-14(16(23)24)15(11(10)2)22-17(25)26-9-12-4-6-13(7-5-12)18(19,20)21/h3-8H,9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyNPIDJFCIKCCDHV-UHFFFAOYSA-N
MW383.39 g/mol
LogP5.49
Rot. Bonds4

About 3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid

3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid (PubChem CID 155188069) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is 3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
PubChem CID155188069
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
SMILESCc1ccc(C(=O)O)c(NC(=O)SCc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C18H16F3NO3S/c1-10-3-8-14(16(23)24)15(11(10)2)22-17(25)26-9-12-4-6-13(7-5-12)18(19,20)21/h3-8H,9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyNPIDJFCIKCCDHV-UHFFFAOYSA-N
XLogP5.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.39
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
CID 155187973
2-fluoro-6-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
CID 155166300
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid
CID 176896027
[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamic acid
CID 68707179
1-(2,3-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63527519
2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid
CID 143163130
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 163536086
2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
The IUPAC name of 3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid (CID 155188069) is 3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid.
What is the SMILES notation for 3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
The canonical SMILES for 3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid is Cc1ccc(C(=O)O)c(NC(=O)SCc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
The InChIKey is NPIDJFCIKCCDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-10-3-8-14(16(23)24)15(11(10)2)22-17(25)26-9-12-4-6-13(7-5-12)18(19,20)21/h3-8H,9H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid?
3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid has a molecular weight of 383.39 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid is sourced from PubChem (CID 155188069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).