2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H21F3N4O2S — CID 17427658

IUPAC2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21F3N4O2S/c1-13(2)28(11-18(29)25-15-8-4-3-7-14(15)21(22,23)24)19(30)12-31-20-26-16-9-5-6-10-17(16)27-20/h3-10,13H,11-12H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyURSOMRJIMSPXMH-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.55
Rot. Bonds7

About 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 17427658) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID17427658
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21F3N4O2S/c1-13(2)28(11-18(29)25-15-8-4-3-7-14(15)21(22,23)24)19(30)12-31-20-26-16-9-5-6-10-17(16)27-20/h3-10,13H,11-12H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyURSOMRJIMSPXMH-UHFFFAOYSA-N
XLogP4.55
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17438109
2-(1H-benzimidazol-2-ylsulfanyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1242863
2-(1H-benzimidazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 1282459
2-(1H-benzimidazol-2-ylsulfanyl)-N-phenyl-N-propan-2-ylacetamide chloride
CID 21179427
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2-[[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-propan-2-ylamino]acetamide
CID 40760123
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3,3-diphenylpropanamide
CID 26897747
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7250950
N-benzyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2483829
2-[methyl-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135808998
4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide
CID 24982993
N-ethyl-3-methoxy-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]butanamide
CID 51103434

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 17427658) is 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)N(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is URSOMRJIMSPXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-13(2)28(11-18(29)25-15-8-4-3-7-14(15)21(22,23)24)19(30)12-31-20-26-16-9-5-6-10-17(16)27-20/h3-10,13H,11-12H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 450.49 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 17427658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).