N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide

C21H12ClF3N6O2 — CID 87516275

IUPACN-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide
SMILESN#Cc1cc(Oc2ccc(NN(C=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)cc2Cl)ccn1
InChIInChI=1S/C21H12ClF3N6O2/c22-16-8-12(1-4-19(16)33-15-5-6-27-13(7-15)10-26)30-31(11-32)14-2-3-17-18(9-14)29-20(28-17)21(23,24)25/h1-9,11,30H,(H,28,29)
InChIKeyDIBZNOAIHUTCGJ-UHFFFAOYSA-N
MW472.81 g/mol
LogP5.28
Rot. Bonds6

About N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide

N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide (PubChem CID 87516275) has the molecular formula C21H12ClF3N6O2 and a molecular weight of 472.81 g/mol. Its IUPAC name is N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide
PubChem CID87516275
Molecular FormulaC21H12ClF3N6O2
Molecular Weight472.81 g/mol
Exact Mass472.07
IUPAC NameN-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide
SMILESN#Cc1cc(Oc2ccc(NN(C=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)cc2Cl)ccn1
InChIInChI=1S/C21H12ClF3N6O2/c22-16-8-12(1-4-19(16)33-15-5-6-27-13(7-15)10-26)30-31(11-32)14-2-3-17-18(9-14)29-20(28-17)21(23,24)25/h1-9,11,30H,(H,28,29)
InChIKeyDIBZNOAIHUTCGJ-UHFFFAOYSA-N
XLogP5.28
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.81
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide?
The IUPAC name of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide (CID 87516275) is N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide.
What is the SMILES notation for N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide?
The canonical SMILES for N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide is N#Cc1cc(Oc2ccc(NN(C=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)cc2Cl)ccn1.
What is the InChIKey of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide?
The InChIKey is DIBZNOAIHUTCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N6O2/c22-16-8-12(1-4-19(16)33-15-5-6-27-13(7-15)10-26)30-31(11-32)14-2-3-17-18(9-14)29-20(28-17)21(23,24)25/h1-9,11,30H,(H,28,29).
What are the key properties of N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide?
N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide has a molecular weight of 472.81 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]formamide is sourced from PubChem (CID 87516275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).