[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

C24H25BrClFN4O2 — CID 58222198

IUPAC[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
SMILESCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc21
InChIInChI=1S/C24H25BrClFN4O2/c1-30-13-29-22-19(30)10-17(16(21(22)27)8-14-5-6-15(25)9-18(14)26)23(32)31-11-24(33,12-31)20-4-2-3-7-28-20/h5-6,9-10,13,20,28,33H,2-4,7-8,11-12H2,1H3/t20-/m0/s1
InChIKeyPZIMQTOVIBAMHN-FQEVSTJZSA-N
MW535.85 g/mol
LogP4.05
Rot. Bonds4

About [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (PubChem CID 58222198) has the molecular formula C24H25BrClFN4O2 and a molecular weight of 535.85 g/mol. Its IUPAC name is [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
PubChem CID58222198
Molecular FormulaC24H25BrClFN4O2
Molecular Weight535.85 g/mol
Exact Mass534.08
IUPAC Name[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
SMILESCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc21
InChIInChI=1S/C24H25BrClFN4O2/c1-30-13-29-22-19(30)10-17(16(21(22)27)8-14-5-6-15(25)9-18(14)26)23(32)31-11-24(33,12-31)20-4-2-3-7-28-20/h5-6,9-10,13,20,28,33H,2-4,7-8,11-12H2,1H3/t20-/m0/s1
InChIKeyPZIMQTOVIBAMHN-FQEVSTJZSA-N
XLogP4.05
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.85
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 58222160
CID 58222160
CID 58222214
CID 58222214
CID 58222309
CID 58222309
CID 58222367
CID 58222367
CID 58324158
CID 58324158
CID 58324175
CID 58324175
CID 58324211
CID 58324211
CID 58324213
CID 58324213
CID 58324249
CID 58324249
CID 58324265
CID 58324265
CID 58324279
CID 58324279
CID 58324290
CID 58324290

Frequently Asked Questions

What is the IUPAC name of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (CID 58222198) is [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is Cn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)N3CC(O)([C@@H]4CCCCN4)C3)cc21.
What is the InChIKey of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The InChIKey is PZIMQTOVIBAMHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25BrClFN4O2/c1-30-13-29-22-19(30)10-17(16(21(22)27)8-14-5-6-15(25)9-18(14)26)23(32)31-11-24(33,12-31)20-4-2-3-7-28-20/h5-6,9-10,13,20,28,33H,2-4,7-8,11-12H2,1H3/t20-/m0/s1.
What are the key properties of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone has a molecular weight of 535.85 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 58222198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).