[4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C19H22F2N4O3 — CID 136540005

IUPAC[4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCn1c(C(F)F)nc2cc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)ccc21
InChIInChI=1S/C19H22F2N4O3/c1-23-14-5-4-12(11-13(14)22-17(23)16(20)21)18(26)24-6-8-25(9-7-24)19(27)15-3-2-10-28-15/h4-5,11,15-16H,2-3,6-10H2,1H3
InChIKeyOOCMVVYMJNYNOB-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.97
Rot. Bonds3

About [4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 136540005) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is [4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID136540005
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name[4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCn1c(C(F)F)nc2cc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)ccc21
InChIInChI=1S/C19H22F2N4O3/c1-23-14-5-4-12(11-13(14)22-17(23)16(20)21)18(26)24-6-8-25(9-7-24)19(27)15-3-2-10-28-15/h4-5,11,15-16H,2-3,6-10H2,1H3
InChIKeyOOCMVVYMJNYNOB-UHFFFAOYSA-N
XLogP1.97
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]methanone
CID 166179148
[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110801207
[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 136581636
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
(4-methylpiperazin-1-yl)-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)methanone
CID 110765962
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40704929
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614
[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119267990
1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805835
oxolan-2-yl-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]methanone
CID 110801198
[(2S)-oxolan-2-yl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 7346665
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471

Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 136540005) is [4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone is Cn1c(C(F)F)nc2cc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)ccc21.
What is the InChIKey of [4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is OOCMVVYMJNYNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-23-14-5-4-12(11-13(14)22-17(23)16(20)21)18(26)24-6-8-25(9-7-24)19(27)15-3-2-10-28-15/h4-5,11,15-16H,2-3,6-10H2,1H3.
What are the key properties of [4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 392.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 136540005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).