4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide

C28H28Cl2FN5O — CID 21101026

IUPAC4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide
SMILESCc1cc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)cc3F)nc2cc1Cl
InChIInChI=1S/C28H28Cl2FN5O/c1-18-14-25-26(17-23(18)30)34-27(33-25)22-7-6-19(15-24(22)31)28(37)32-8-3-9-35-10-12-36(13-11-35)21-5-2-4-20(29)16-21/h2,4-7,14-17H,3,8-13H2,1H3,(H,32,37)(H,33,34)
InChIKeyNIQAEKHMTXZQNH-UHFFFAOYSA-N
MW540.47 g/mol
LogP5.93
Rot. Bonds7

About 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide

4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide (PubChem CID 21101026) has the molecular formula C28H28Cl2FN5O and a molecular weight of 540.47 g/mol. Its IUPAC name is 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide
PubChem CID21101026
Molecular FormulaC28H28Cl2FN5O
Molecular Weight540.47 g/mol
Exact Mass539.17
IUPAC Name4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide
SMILESCc1cc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)cc3F)nc2cc1Cl
InChIInChI=1S/C28H28Cl2FN5O/c1-18-14-25-26(17-23(18)30)34-27(33-25)22-7-6-19(15-24(22)31)28(37)32-8-3-9-35-10-12-36(13-11-35)21-5-2-4-20(29)16-21/h2,4-7,14-17H,3,8-13H2,1H3,(H,32,37)(H,33,34)
InChIKeyNIQAEKHMTXZQNH-UHFFFAOYSA-N
XLogP5.93
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide?
The IUPAC name of 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide (CID 21101026) is 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide.
What is the SMILES notation for 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide?
The canonical SMILES for 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide is Cc1cc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)cc3F)nc2cc1Cl.
What is the InChIKey of 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide?
The InChIKey is NIQAEKHMTXZQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN5O/c1-18-14-25-26(17-23(18)30)34-27(33-25)22-7-6-19(15-24(22)31)28(37)32-8-3-9-35-10-12-36(13-11-35)21-5-2-4-20(29)16-21/h2,4-7,14-17H,3,8-13H2,1H3,(H,32,37)(H,33,34).
What are the key properties of 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide?
4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide has a molecular weight of 540.47 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluorobenzamide is sourced from PubChem (CID 21101026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).