1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C21H19BrClFN2O2 — CID 58324166

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCC3CC3)cc21
InChIInChI=1S/C21H19BrClFN2O2/c1-26-11-25-21-18(26)8-15(19(27)10-28-9-12-2-3-12)16(20(21)24)6-13-4-5-14(22)7-17(13)23/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3
InChIKeyIXNYTCVNLGLQIR-UHFFFAOYSA-N
MW465.75 g/mol
LogP5.33
Rot. Bonds7

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324166) has the molecular formula C21H19BrClFN2O2 and a molecular weight of 465.75 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324166
Molecular FormulaC21H19BrClFN2O2
Molecular Weight465.75 g/mol
Exact Mass464.03
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCC3CC3)cc21
InChIInChI=1S/C21H19BrClFN2O2/c1-26-11-25-21-18(26)8-15(19(27)10-28-9-12-2-3-12)16(20(21)24)6-13-4-5-14(22)7-17(13)23/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3
InChIKeyIXNYTCVNLGLQIR-UHFFFAOYSA-N
XLogP5.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.75
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324166) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCC3CC3)cc21.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is IXNYTCVNLGLQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClFN2O2/c1-26-11-25-21-18(26)8-15(19(27)10-28-9-12-2-3-12)16(20(21)24)6-13-4-5-14(22)7-17(13)23/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 465.75 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).