[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone

C18H22F3N3O2 — CID 97155764

IUPAC[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
SMILESCCC[C@]1(CO)CCCN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C1
InChIInChI=1S/C18H22F3N3O2/c1-2-6-17(11-25)7-3-8-24(10-17)15(26)12-4-5-13-14(9-12)23-16(22-13)18(19,20)21/h4-5,9,25H,2-3,6-8,10-11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyQOFBYHKRWVGCFH-KRWDZBQOSA-N
MW369.39 g/mol
LogP3.60
Rot. Bonds4

About [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone

[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone (PubChem CID 97155764) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
PubChem CID97155764
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
SMILESCCC[C@]1(CO)CCCN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C1
InChIInChI=1S/C18H22F3N3O2/c1-2-6-17(11-25)7-3-8-24(10-17)15(26)12-4-5-13-14(9-12)23-16(22-13)18(19,20)21/h4-5,9,25H,2-3,6-8,10-11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyQOFBYHKRWVGCFH-KRWDZBQOSA-N
XLogP3.60
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 164696167
[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 70743043
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741069
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227
[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741065
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
[2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-4-pyridinyl]-piperidin-1-ylmethanone
CID 70773679
6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 87679849
[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 125017299
(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 97137422

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone (CID 97155764) is [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone is CCC[C@]1(CO)CCCN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The InChIKey is QOFBYHKRWVGCFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-2-6-17(11-25)7-3-8-24(10-17)15(26)12-4-5-13-14(9-12)23-16(22-13)18(19,20)21/h4-5,9,25H,2-3,6-8,10-11H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone has a molecular weight of 369.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 97155764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).