(6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone

C18H25FN4O2 — CID 95345286

IUPAC(6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
SMILESCC(C)(C)[C@@H](O)CN1CCN(C(=O)c2cc(F)cc3[nH]cnc23)CC1
InChIInChI=1S/C18H25FN4O2/c1-18(2,3)15(24)10-22-4-6-23(7-5-22)17(25)13-8-12(19)9-14-16(13)21-11-20-14/h8-9,11,15,24H,4-7,10H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyGRCMGNAISZINTL-HNNXBMFYSA-N
MW348.42 g/mol
LogP1.87
Rot. Bonds3

About (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone

(6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone (PubChem CID 95345286) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
PubChem CID95345286
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name(6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
SMILESCC(C)(C)[C@@H](O)CN1CCN(C(=O)c2cc(F)cc3[nH]cnc23)CC1
InChIInChI=1S/C18H25FN4O2/c1-18(2,3)15(24)10-22-4-6-23(7-5-22)17(25)13-8-12(19)9-14-16(13)21-11-20-14/h8-9,11,15,24H,4-7,10H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyGRCMGNAISZINTL-HNNXBMFYSA-N
XLogP1.87
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-(6-fluoro-1H-benzimidazol-4-yl)methanone
CID 119372809
(6-fluoro-1H-benzimidazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119542588
(6-fluoro-1H-benzimidazol-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119576176
(3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953397
(6-fluoro-1H-benzimidazol-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394746
(6-fluoro-1H-benzimidazol-4-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 167915847
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95345252
[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 95325642
(6-fluoro-1H-benzimidazol-4-yl)-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427532
(6-fluoro-1H-benzimidazol-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427531
6-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-1H-benzimidazole-4-carboxamide
CID 111698214
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 95342710

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone?
The IUPAC name of (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone (CID 95345286) is (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone is CC(C)(C)[C@@H](O)CN1CCN(C(=O)c2cc(F)cc3[nH]cnc23)CC1.
What is the InChIKey of (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone?
The InChIKey is GRCMGNAISZINTL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-18(2,3)15(24)10-22-4-6-23(7-5-22)17(25)13-8-12(19)9-14-16(13)21-11-20-14/h8-9,11,15,24H,4-7,10H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone?
(6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone has a molecular weight of 348.42 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95345286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).