3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone

C20H26F2N4O2 — CID 110098126

IUPAC3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCC(O)(CN2CCC(F)(F)CC2)CC1
InChIInChI=1S/C20H26F2N4O2/c21-20(22)6-9-25(10-7-20)13-19(28)4-1-8-26(11-5-19)18(27)15-2-3-16-17(12-15)24-14-23-16/h2-3,12,14,28H,1,4-11,13H2,(H,23,24)
InChIKeyIYEOVXHQCHDUBG-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.65
Rot. Bonds3

About 3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone

3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone (PubChem CID 110098126) has the molecular formula C20H26F2N4O2 and a molecular weight of 392.45 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
PubChem CID110098126
Molecular FormulaC20H26F2N4O2
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Name3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCC(O)(CN2CCC(F)(F)CC2)CC1
InChIInChI=1S/C20H26F2N4O2/c21-20(22)6-9-25(10-7-20)13-19(28)4-1-8-26(11-5-19)18(27)15-2-3-16-17(12-15)24-14-23-16/h2-3,12,14,28H,1,4-11,13H2,(H,23,24)
InChIKeyIYEOVXHQCHDUBG-UHFFFAOYSA-N
XLogP2.65
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110098110
2H-benzotriazol-5-yl-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 125008475
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
3H-benzimidazol-5-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56802688
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 124966240
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40704929

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone (CID 110098126) is 3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCCC(O)(CN2CCC(F)(F)CC2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
The InChIKey is IYEOVXHQCHDUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O2/c21-20(22)6-9-25(10-7-20)13-19(28)4-1-8-26(11-5-19)18(27)15-2-3-16-17(12-15)24-14-23-16/h2-3,12,14,28H,1,4-11,13H2,(H,23,24).
What are the key properties of 3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone has a molecular weight of 392.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone is sourced from PubChem (CID 110098126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).