2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide

C22H19F4N3OS — CID 134300350

IUPAC2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide
SMILESCN(CC(=O)NCc1cccc(-c2ccc(C(F)(F)F)cn2)c1)Sc1ccc(F)cc1
InChIInChI=1S/C22H19F4N3OS/c1-29(31-19-8-6-18(23)7-9-19)14-21(30)28-12-15-3-2-4-16(11-15)20-10-5-17(13-27-20)22(24,25)26/h2-11,13H,12,14H2,1H3,(H,28,30)
InChIKeyWSOJXGJAQACIPL-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.16
Rot. Bonds7

About 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide

2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide (PubChem CID 134300350) has the molecular formula C22H19F4N3OS and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide
PubChem CID134300350
Molecular FormulaC22H19F4N3OS
Molecular Weight449.47 g/mol
Exact Mass449.12
IUPAC Name2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide
SMILESCN(CC(=O)NCc1cccc(-c2ccc(C(F)(F)F)cn2)c1)Sc1ccc(F)cc1
InChIInChI=1S/C22H19F4N3OS/c1-29(31-19-8-6-18(23)7-9-19)14-21(30)28-12-15-3-2-4-16(11-15)20-10-5-17(13-27-20)22(24,25)26/h2-11,13H,12,14H2,1H3,(H,28,30)
InChIKeyWSOJXGJAQACIPL-UHFFFAOYSA-N
XLogP5.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)sulfinyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide
CID 123823346
2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 134300357
2-[(3-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide
CID 134300365
(2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
CID 134300329
2-(1-benzofuran-2-ylsulfonylamino)-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]propanamide
CID 122696056
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100563559
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118222623
2-(3-tert-butylphenyl)-5-(trifluoromethyl)pyridine
CID 58432818
2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
CID 123407549
1-[(4-fluorophenyl)methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 51274161
2-[N-acetyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 113175132
methyl 2-[[7-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827077

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide (CID 134300350) is 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide is CN(CC(=O)NCc1cccc(-c2ccc(C(F)(F)F)cn2)c1)Sc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide?
The InChIKey is WSOJXGJAQACIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3OS/c1-29(31-19-8-6-18(23)7-9-19)14-21(30)28-12-15-3-2-4-16(11-15)20-10-5-17(13-27-20)22(24,25)26/h2-11,13H,12,14H2,1H3,(H,28,30).
What are the key properties of 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide?
2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide has a molecular weight of 449.47 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide is sourced from PubChem (CID 134300350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).