2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C23H20F4N2OS — CID 134300357

IUPAC2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Sc1ccc(F)cc1
InChIInChI=1S/C23H20F4N2OS/c1-29(31-21-12-10-20(24)11-13-21)15-22(30)28-14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)23(25,26)27/h2-13H,14-15H2,1H3,(H,28,30)
InChIKeyFRWZXMUOAMQDFO-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.77
Rot. Bonds7

About 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 134300357) has the molecular formula C23H20F4N2OS and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID134300357
Molecular FormulaC23H20F4N2OS
Molecular Weight448.49 g/mol
Exact Mass448.12
IUPAC Name2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Sc1ccc(F)cc1
InChIInChI=1S/C23H20F4N2OS/c1-29(31-21-12-10-20(24)11-13-21)15-22(30)28-14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)23(25,26)27/h2-13H,14-15H2,1H3,(H,28,30)
InChIKeyFRWZXMUOAMQDFO-UHFFFAOYSA-N
XLogP5.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide
CID 134300350
(2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
CID 134300329
4-fluoro-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 27052452
2-(4-fluorophenoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052645
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 134803176
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
2-[formyl(propan-2-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146493049
2-[N-acetyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 113175132
N-[(4-fluorophenyl)methyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464785
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
[2-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl] 2,2,2-trifluoroacetate
CID 87548997

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 134300357) is 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CN(CC(=O)NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Sc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is FRWZXMUOAMQDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2OS/c1-29(31-21-12-10-20(24)11-13-21)15-22(30)28-14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)23(25,26)27/h2-13H,14-15H2,1H3,(H,28,30).
What are the key properties of 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 448.49 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 134300357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).