1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C22H22ClFN2O2 — CID 58324182

IUPAC1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2ncn(C)c2c1F
InChIInChI=1S/C22H22ClFN2O2/c1-13-7-16(23)6-5-15(13)8-18-17(20(27)11-28-10-14-3-4-14)9-19-22(21(18)24)26(2)12-25-19/h5-7,9,12,14H,3-4,8,10-11H2,1-2H3
InChIKeyMXBYDAIWTDZOEW-UHFFFAOYSA-N
MW400.88 g/mol
LogP4.87
Rot. Bonds7

About 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324182) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324182
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2ncn(C)c2c1F
InChIInChI=1S/C22H22ClFN2O2/c1-13-7-16(23)6-5-15(13)8-18-17(20(27)11-28-10-14-3-4-14)9-19-22(21(18)24)26(2)12-25-19/h5-7,9,12,14H,3-4,8,10-11H2,1-2H3
InChIKeyMXBYDAIWTDZOEW-UHFFFAOYSA-N
XLogP4.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324182) is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2ncn(C)c2c1F.
What is the InChIKey of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is MXBYDAIWTDZOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-13-7-16(23)6-5-15(13)8-18-17(20(27)11-28-10-14-3-4-14)9-19-22(21(18)24)26(2)12-25-19/h5-7,9,12,14H,3-4,8,10-11H2,1-2H3.
What are the key properties of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 400.88 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-1-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).