1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C28H33BrClFN4O2 — CID 58324158

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESO=C(COCC1CC1)c1cc2c(ncn2CCCNC2CCNCC2)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C28H33BrClFN4O2/c29-20-5-4-19(24(30)13-20)12-23-22(26(36)16-37-15-18-2-3-18)14-25-28(27(23)31)34-17-35(25)11-1-8-33-21-6-9-32-10-7-21/h4-5,13-14,17-18,21,32-33H,1-3,6-12,15-16H2
InChIKeyCQMUPSHYUYBWBV-UHFFFAOYSA-N
MW591.95 g/mol
LogP5.52
Rot. Bonds12

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

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324158) has the molecular formula C28H33BrClFN4O2 and a molecular weight of 591.95 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324158
Molecular FormulaC28H33BrClFN4O2
Molecular Weight591.95 g/mol
Exact Mass590.15
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESO=C(COCC1CC1)c1cc2c(ncn2CCCNC2CCNCC2)c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C28H33BrClFN4O2/c29-20-5-4-19(24(30)13-20)12-23-22(26(36)16-37-15-18-2-3-18)14-25-28(27(23)31)34-17-35(25)11-1-8-33-21-6-9-32-10-7-21/h4-5,13-14,17-18,21,32-33H,1-3,6-12,15-16H2
InChIKeyCQMUPSHYUYBWBV-UHFFFAOYSA-N
XLogP5.52
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.95
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324158) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is O=C(COCC1CC1)c1cc2c(ncn2CCCNC2CCNCC2)c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is CQMUPSHYUYBWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrClFN4O2/c29-20-5-4-19(24(30)13-20)12-23-22(26(36)16-37-15-18-2-3-18)14-25-28(27(23)31)34-17-35(25)11-1-8-33-21-6-9-32-10-7-21/h4-5,13-14,17-18,21,32-33H,1-3,6-12,15-16H2.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 591.95 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-[3-(piperidin-4-ylamino)propyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).