(2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone

C28H26FN3O4 — CID 42431537

IUPAC(2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCO[C@@H](C(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1)c1ccccc1
InChIInChI=1S/C28H26FN3O4/c1-34-26(18-5-3-2-4-6-18)28(33)31-13-11-21(12-14-31)32-23-9-8-20(29)16-22(23)30-27(32)19-7-10-24-25(15-19)36-17-35-24/h2-10,15-16,21,26H,11-14,17H2,1H3/t26-/m1/s1
InChIKeyZIAGJJZMSUOPDN-AREMUKBSSA-N
MW487.53 g/mol
LogP5.12
Rot. Bonds5

About (2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone

(2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone (PubChem CID 42431537) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is (2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone
PubChem CID42431537
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name(2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCO[C@@H](C(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1)c1ccccc1
InChIInChI=1S/C28H26FN3O4/c1-34-26(18-5-3-2-4-6-18)28(33)31-13-11-21(12-14-31)32-23-9-8-20(29)16-22(23)30-27(32)19-7-10-24-25(15-19)36-17-35-24/h2-10,15-16,21,26H,11-14,17H2,1H3/t26-/m1/s1
InChIKeyZIAGJJZMSUOPDN-AREMUKBSSA-N
XLogP5.12
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 42483792
1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 42272931
1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 42483350
2-(1,3-benzodioxol-5-yl)-5-fluoro-1-(1-propylpiperidin-4-yl)benzimidazole
CID 118757886
1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]butan-1-one
CID 42431560
1-[4-[2-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 42164804
1-[4-[2-(3,4-dimethoxyphenyl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]pent-4-en-1-one
CID 42431117
(3S)-1-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-3-methylpentan-1-one
CID 92767945
[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-methylcyclohexyl)methanone
CID 46081167
(3,4-dimethylphenyl)-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 46091534
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
1-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 46081187

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone?
The IUPAC name of (2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone (CID 42431537) is (2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone.
What is the SMILES notation for (2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone?
The canonical SMILES for (2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone is CO[C@@H](C(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1)c1ccccc1.
What is the InChIKey of (2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone?
The InChIKey is ZIAGJJZMSUOPDN-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-34-26(18-5-3-2-4-6-18)28(33)31-13-11-21(12-14-31)32-23-9-8-20(29)16-22(23)30-27(32)19-7-10-24-25(15-19)36-17-35-24/h2-10,15-16,21,26H,11-14,17H2,1H3/t26-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone?
(2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone has a molecular weight of 487.53 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(1,3-benzodioxol-5-yl)-5-fluorobenzimidazol-1-yl]piperidin-1-yl]-2-methoxy-2-phenylethanone is sourced from PubChem (CID 42431537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).