4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide

C29H31ClF3N7O2 — CID 22040332

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n4C)ccn2)CC1
InChIInChI=1S/C29H31ClF3N7O2/c1-38-12-14-40(15-13-38)11-3-9-35-27(41)25-18-21(8-10-34-25)42-20-5-7-26-24(17-20)37-28(39(26)2)36-19-4-6-23(30)22(16-19)29(31,32)33/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,35,41)(H,36,37)
InChIKeyVDWYXBODCJQHFM-UHFFFAOYSA-N
MW602.06 g/mol
LogP5.54
Rot. Bonds9

About 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide (PubChem CID 22040332) has the molecular formula C29H31ClF3N7O2 and a molecular weight of 602.06 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide
PubChem CID22040332
Molecular FormulaC29H31ClF3N7O2
Molecular Weight602.06 g/mol
Exact Mass601.22
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n4C)ccn2)CC1
InChIInChI=1S/C29H31ClF3N7O2/c1-38-12-14-40(15-13-38)11-3-9-35-27(41)25-18-21(8-10-34-25)42-20-5-7-26-24(17-20)37-28(39(26)2)36-19-4-6-23(30)22(16-19)29(31,32)33/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,35,41)(H,36,37)
InChIKeyVDWYXBODCJQHFM-UHFFFAOYSA-N
XLogP5.54
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.06
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide (CID 22040332) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide is CN1CCN(CCCNC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n4C)ccn2)CC1.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide?
The InChIKey is VDWYXBODCJQHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N7O2/c1-38-12-14-40(15-13-38)11-3-9-35-27(41)25-18-21(8-10-34-25)42-20-5-7-26-24(17-20)37-28(39(26)2)36-19-4-6-23(30)22(16-19)29(31,32)33/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,35,41)(H,36,37).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide has a molecular weight of 602.06 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide is sourced from PubChem (CID 22040332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).