1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile

C15H15F3N4O — CID 168926229

IUPAC1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile
SMILESCN1CCC(n2c(=O)[nH]c3cc(C#N)c(C(F)(F)F)cc32)CC1
InChIInChI=1S/C15H15F3N4O/c1-21-4-2-10(3-5-21)22-13-7-11(15(16,17)18)9(8-19)6-12(13)20-14(22)23/h6-7,10H,2-5H2,1H3,(H,20,23)
InChIKeySZXSPLRUNANNBX-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.49
Rot. Bonds1

About 1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile

1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile (PubChem CID 168926229) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile
PubChem CID168926229
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile
SMILESCN1CCC(n2c(=O)[nH]c3cc(C#N)c(C(F)(F)F)cc32)CC1
InChIInChI=1S/C15H15F3N4O/c1-21-4-2-10(3-5-21)22-13-7-11(15(16,17)18)9(8-19)6-12(13)20-14(22)23/h6-7,10H,2-5H2,1H3,(H,20,23)
InChIKeySZXSPLRUNANNBX-UHFFFAOYSA-N
XLogP2.49
TPSA64.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;hydrochloride
CID 118209242
6-chloro-3-piperidin-4-yl-5-(trifluoromethyl)-1H-benzimidazol-2-one
CID 59850158
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile
CID 59850159
3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 70316488
3-cyclopropyl-5,6-difluoro-1H-benzimidazol-2-one
CID 66693552
6-methyl-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazol-2-one
CID 117207011
5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride
CID 173141309
2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 172967774
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
3-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44757731
7-methyl-3-(1-methylpiperidin-4-yl)-1H-quinazoline-2,4-dione
CID 117261515

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile (CID 168926229) is 1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile is CN1CCC(n2c(=O)[nH]c3cc(C#N)c(C(F)(F)F)cc32)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile?
The InChIKey is SZXSPLRUNANNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-21-4-2-10(3-5-21)22-13-7-11(15(16,17)18)9(8-19)6-12(13)20-14(22)23/h6-7,10H,2-5H2,1H3,(H,20,23).
What are the key properties of 1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile?
1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile has a molecular weight of 324.31 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 168926229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).