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

C30H31ClF3N5O2 — CID 21101089

IUPACN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c(C)c2)CC1
InChIInChI=1S/C30H31ClF3N5O2/c1-19-16-20(4-7-23(19)28-36-24-8-5-21(30(32,33)34)17-25(24)37-28)29(40)35-10-3-11-38-12-14-39(15-13-38)26-18-22(31)6-9-27(26)41-2/h4-9,16-18H,3,10-15H2,1-2H3,(H,35,40)(H,36,37)
InChIKeyIXAPGWPWIDFRAP-UHFFFAOYSA-N
MW586.06 g/mol
LogP6.16
Rot. Bonds8

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

N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide (PubChem CID 21101089) has the molecular formula C30H31ClF3N5O2 and a molecular weight of 586.06 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
PubChem CID21101089
Molecular FormulaC30H31ClF3N5O2
Molecular Weight586.06 g/mol
Exact Mass585.21
IUPAC NameN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c(C)c2)CC1
InChIInChI=1S/C30H31ClF3N5O2/c1-19-16-20(4-7-23(19)28-36-24-8-5-21(30(32,33)34)17-25(24)37-28)29(40)35-10-3-11-38-12-14-39(15-13-38)26-18-22(31)6-9-27(26)41-2/h4-9,16-18H,3,10-15H2,1-2H3,(H,35,40)(H,36,37)
InChIKeyIXAPGWPWIDFRAP-UHFFFAOYSA-N
XLogP6.16
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 56.16
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]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide (CID 21101089) is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide is COc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c(C)c2)CC1.
What is the InChIKey of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide?
The InChIKey is IXAPGWPWIDFRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O2/c1-19-16-20(4-7-23(19)28-36-24-8-5-21(30(32,33)34)17-25(24)37-28)29(40)35-10-3-11-38-12-14-39(15-13-38)26-18-22(31)6-9-27(26)41-2/h4-9,16-18H,3,10-15H2,1-2H3,(H,35,40)(H,36,37).
What are the key properties of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide?
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide has a molecular weight of 586.06 g/mol, XLogP of 6.16, 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]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 21101089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).