N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide

C26H25F3N6O2 — CID 59790124

IUPACN-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
SMILESCn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(NC(=O)CN4CCCC4)c3)ccc21
InChIInChI=1S/C26H25F3N6O2/c1-34-22-9-8-19(14-21(22)32-25(34)31-18-6-4-17(5-7-18)26(27,28)29)37-20-10-11-30-23(15-20)33-24(36)16-35-12-2-3-13-35/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,31,32)(H,30,33,36)
InChIKeyVEHUBTOUGZEPSU-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.56
Rot. Bonds7

About N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide

N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 59790124) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
PubChem CID59790124
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC NameN-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
SMILESCn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(NC(=O)CN4CCCC4)c3)ccc21
InChIInChI=1S/C26H25F3N6O2/c1-34-22-9-8-19(14-21(22)32-25(34)31-18-6-4-17(5-7-18)26(27,28)29)37-20-10-11-30-23(15-20)33-24(36)16-35-12-2-3-13-35/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,31,32)(H,30,33,36)
InChIKeyVEHUBTOUGZEPSU-UHFFFAOYSA-N
XLogP5.56
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide (CID 59790124) is N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide is Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(NC(=O)CN4CCCC4)c3)ccc21.
What is the InChIKey of N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is VEHUBTOUGZEPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-34-22-9-8-19(14-21(22)32-25(34)31-18-6-4-17(5-7-18)26(27,28)29)37-20-10-11-30-23(15-20)33-24(36)16-35-12-2-3-13-35/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,31,32)(H,30,33,36).
What are the key properties of N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?
N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 510.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 59790124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).