N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide

C30H32F3N5O3 — CID 11273057

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc3c(c2)ncn3-c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C30H32F3N5O3/c1-36-15-17-37(18-16-36)14-2-13-34-29(39)23-5-12-28-27(19-23)35-21-38(28)24-6-10-25(11-7-24)40-20-22-3-8-26(9-4-22)41-30(31,32)33/h3-12,19,21H,2,13-18,20H2,1H3,(H,34,39)
InChIKeyYVFANVPCNQVLAC-UHFFFAOYSA-N
MW567.61 g/mol
LogP4.87
Rot. Bonds10

About N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide

N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide (PubChem CID 11273057) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide
PubChem CID11273057
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc3c(c2)ncn3-c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C30H32F3N5O3/c1-36-15-17-37(18-16-36)14-2-13-34-29(39)23-5-12-28-27(19-23)35-21-38(28)24-6-10-25(11-7-24)40-20-22-3-8-26(9-4-22)41-30(31,32)33/h3-12,19,21H,2,13-18,20H2,1H3,(H,34,39)
InChIKeyYVFANVPCNQVLAC-UHFFFAOYSA-N
XLogP4.87
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide (CID 11273057) is N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide is CN1CCN(CCCNC(=O)c2ccc3c(c2)ncn3-c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide?
The InChIKey is YVFANVPCNQVLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-36-15-17-37(18-16-36)14-2-13-34-29(39)23-5-12-28-27(19-23)35-21-38(28)24-6-10-25(11-7-24)40-20-22-3-8-26(9-4-22)41-30(31,32)33/h3-12,19,21H,2,13-18,20H2,1H3,(H,34,39).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide has a molecular weight of 567.61 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 11273057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).