N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide

C24H23F3N2OS — CID 174670841

IUPACN-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCCCc1ccc(Sc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N)cc1
InChIInChI=1S/C24H23F3N2OS/c1-2-3-5-16-8-11-20(12-9-16)31-22-13-10-19(15-21(22)28)29-23(30)17-6-4-7-18(14-17)24(25,26)27/h4,6-15H,2-3,5,28H2,1H3,(H,29,30)
InChIKeyFZSWTDMOQDBJED-UHFFFAOYSA-N
MW444.52 g/mol
LogP7.03
Rot. Bonds7

About N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide

N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 174670841) has the molecular formula C24H23F3N2OS and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID174670841
Molecular FormulaC24H23F3N2OS
Molecular Weight444.52 g/mol
Exact Mass444.15
IUPAC NameN-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCCCc1ccc(Sc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N)cc1
InChIInChI=1S/C24H23F3N2OS/c1-2-3-5-16-8-11-20(12-9-16)31-22-13-10-19(15-21(22)28)29-23(30)17-6-4-7-18(14-17)24(25,26)27/h4,6-15H,2-3,5,28H2,1H3,(H,29,30)
InChIKeyFZSWTDMOQDBJED-UHFFFAOYSA-N
XLogP7.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 66808611
N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 67040753
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
N-[3-(diethylcarbamoyl)phenyl]-3-(trifluoromethyl)benzamide
CID 17435315
N-(3-cyano-4-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2769205
4-(5-pentyl-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5109793
N-[3-[(2-amino-2-methylpentanoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119776002
N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide
CID 67040728
N-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775992

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide (CID 174670841) is N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide is CCCCc1ccc(Sc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N)cc1.
What is the InChIKey of N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FZSWTDMOQDBJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2OS/c1-2-3-5-16-8-11-20(12-9-16)31-22-13-10-19(15-21(22)28)29-23(30)17-6-4-7-18(14-17)24(25,26)27/h4,6-15H,2-3,5,28H2,1H3,(H,29,30).
What are the key properties of N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 444.52 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 174670841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).