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

C29H30Cl2FN5O2 — CID 21101021

IUPACN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide
SMILESCOc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4cc(Cl)c(C)cc4[nH]3)c(F)c2)CC1
InChIInChI=1S/C29H30Cl2FN5O2/c1-18-14-24-25(17-22(18)31)35-28(34-24)21-6-4-19(15-23(21)32)29(38)33-8-3-9-36-10-12-37(13-11-36)26-16-20(30)5-7-27(26)39-2/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyXJOIRUKYLBUXQY-UHFFFAOYSA-N
MW570.50 g/mol
LogP5.93
Rot. Bonds8

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

N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide (PubChem CID 21101021) has the molecular formula C29H30Cl2FN5O2 and a molecular weight of 570.50 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide
PubChem CID21101021
Molecular FormulaC29H30Cl2FN5O2
Molecular Weight570.50 g/mol
Exact Mass569.18
IUPAC NameN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide
SMILESCOc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4cc(Cl)c(C)cc4[nH]3)c(F)c2)CC1
InChIInChI=1S/C29H30Cl2FN5O2/c1-18-14-24-25(17-22(18)31)35-28(34-24)21-6-4-19(15-23(21)32)29(38)33-8-3-9-36-10-12-37(13-11-36)26-16-20(30)5-7-27(26)39-2/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyXJOIRUKYLBUXQY-UHFFFAOYSA-N
XLogP5.93
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide?
The IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide (CID 21101021) is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide.
What is the SMILES notation for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide?
The canonical SMILES for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide is COc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4cc(Cl)c(C)cc4[nH]3)c(F)c2)CC1.
What is the InChIKey of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide?
The InChIKey is XJOIRUKYLBUXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2FN5O2/c1-18-14-24-25(17-22(18)31)35-28(34-24)21-6-4-19(15-23(21)32)29(38)33-8-3-9-36-10-12-37(13-11-36)26-16-20(30)5-7-27(26)39-2/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35).
What are the key properties of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide?
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide has a molecular weight of 570.50 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide is sourced from PubChem (CID 21101021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).