[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C19H15F3N4O2S — CID 40955887

IUPAC[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(CSc2nc3ccccc3[nH]2)cc1)N1N=CC[C@]1(O)C(F)(F)F
InChIInChI=1S/C19H15F3N4O2S/c20-19(21,22)18(28)9-10-23-26(18)16(27)13-7-5-12(6-8-13)11-29-17-24-14-3-1-2-4-15(14)25-17/h1-8,10,28H,9,11H2,(H,24,25)/t18-/m0/s1
InChIKeyWTAIXLPMUICIRU-SFHVURJKSA-N
MW420.42 g/mol
LogP3.94
Rot. Bonds4

About [4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 40955887) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID40955887
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1ccc(CSc2nc3ccccc3[nH]2)cc1)N1N=CC[C@]1(O)C(F)(F)F
InChIInChI=1S/C19H15F3N4O2S/c20-19(21,22)18(28)9-10-23-26(18)16(27)13-7-5-12(6-8-13)11-29-17-24-14-3-1-2-4-15(14)25-17/h1-8,10,28H,9,11H2,(H,24,25)/t18-/m0/s1
InChIKeyWTAIXLPMUICIRU-SFHVURJKSA-N
XLogP3.94
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
CID 55340249
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-morpholin-4-ylphenyl)benzamide
CID 46559415
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 24542842
1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone
CID 2225945
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(5-morpholin-4-yl-2-pyridinyl)benzamide
CID 47020552
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 78813369
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 39683302
4-[(Z)-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 6004796

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 40955887) is [4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1ccc(CSc2nc3ccccc3[nH]2)cc1)N1N=CC[C@]1(O)C(F)(F)F.
What is the InChIKey of [4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is WTAIXLPMUICIRU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c20-19(21,22)18(28)9-10-23-26(18)16(27)13-7-5-12(6-8-13)11-29-17-24-14-3-1-2-4-15(14)25-17/h1-8,10,28H,9,11H2,(H,24,25)/t18-/m0/s1.
What are the key properties of [4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 420.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 40955887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).