1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone

C18H21F2N3O2 — CID 97249647

IUPAC1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone
SMILESO=C(N1CCC[C@H](c2nc3ccccc3[nH]2)C1)C(F)(F)C1(O)CCC1
InChIInChI=1S/C18H21F2N3O2/c19-18(20,17(25)8-4-9-17)16(24)23-10-3-5-12(11-23)15-21-13-6-1-2-7-14(13)22-15/h1-2,6-7,12,25H,3-5,8-11H2,(H,21,22)/t12-/m0/s1
InChIKeyNMYOOFXSQXWYPR-LBPRGKRZSA-N
MW349.38 g/mol
LogP2.82
Rot. Bonds3

About 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone (PubChem CID 97249647) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone
PubChem CID97249647
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone
SMILESO=C(N1CCC[C@H](c2nc3ccccc3[nH]2)C1)C(F)(F)C1(O)CCC1
InChIInChI=1S/C18H21F2N3O2/c19-18(20,17(25)8-4-9-17)16(24)23-10-3-5-12(11-23)15-21-13-6-1-2-7-14(13)22-15/h1-2,6-7,12,25H,3-5,8-11H2,(H,21,22)/t12-/m0/s1
InChIKeyNMYOOFXSQXWYPR-LBPRGKRZSA-N
XLogP2.82
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone
CID 97250540
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 46542392
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110258855
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 51329202

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone?
The IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone (CID 97249647) is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone is O=C(N1CCC[C@H](c2nc3ccccc3[nH]2)C1)C(F)(F)C1(O)CCC1.
What is the InChIKey of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone?
The InChIKey is NMYOOFXSQXWYPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c19-18(20,17(25)8-4-9-17)16(24)23-10-3-5-12(11-23)15-21-13-6-1-2-7-14(13)22-15/h1-2,6-7,12,25H,3-5,8-11H2,(H,21,22)/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone?
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone has a molecular weight of 349.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)ethanone is sourced from PubChem (CID 97249647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).