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[4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine

C27H29ClFN5 — CID 152980151

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine
SMILESCc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(-c2ccc(CN)cc2)c1C
InChIInChI=1S/C27H29ClFN5/c1-17-13-24-26(25(18(17)2)21-6-3-19(15-30)4-7-21)32-27(33-11-9-31-10-12-33)34(24)16-20-5-8-23(29)22(28)14-20/h3-8,13-14,31H,9-12,15-16,30H2,1-2H3
InChIKeyUUFCRZILRQKUOM-UHFFFAOYSA-N
MW478.02 g/mol
LogP5.03
Rot. Bonds5

About [4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine

[4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine (PubChem CID 152980151) has the molecular formula C27H29ClFN5 and a molecular weight of 478.02 g/mol. Its IUPAC name is [4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine
PubChem CID152980151
Molecular FormulaC27H29ClFN5
Molecular Weight478.02 g/mol
Exact Mass477.21
IUPAC Name[4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine
SMILESCc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(-c2ccc(CN)cc2)c1C
InChIInChI=1S/C27H29ClFN5/c1-17-13-24-26(25(18(17)2)21-6-3-19(15-30)4-7-21)32-27(33-11-9-31-10-12-33)34(24)16-20-5-8-23(29)22(28)14-20/h3-8,13-14,31H,9-12,15-16,30H2,1-2H3
InChIKeyUUFCRZILRQKUOM-UHFFFAOYSA-N
XLogP5.03
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine?
The IUPAC name of [4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine (CID 152980151) is [4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine.
What is the SMILES notation for [4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine?
The canonical SMILES for [4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine is Cc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(-c2ccc(CN)cc2)c1C.
What is the InChIKey of [4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine?
The InChIKey is UUFCRZILRQKUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5/c1-17-13-24-26(25(18(17)2)21-6-3-19(15-30)4-7-21)32-27(33-11-9-31-10-12-33)34(24)16-20-5-8-23(29)22(28)14-20/h3-8,13-14,31H,9-12,15-16,30H2,1-2H3.
What are the key properties of [4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine?
[4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine has a molecular weight of 478.02 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]phenyl]methanamine is sourced from PubChem (CID 152980151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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