N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C22H17ClF3N5O2 — CID 157042116

IUPACN-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n(C)c3c2)ccn1
InChIInChI=1S/C22H17ClF3N5O2/c1-12(32)28-20-11-15(7-8-27-20)33-14-4-6-18-19(10-14)31(2)21(30-18)29-13-3-5-17(23)16(9-13)22(24,25)26/h3-11H,1-2H3,(H,29,30)(H,27,28,32)
InChIKeyGUGYFBOTBFBIPH-UHFFFAOYSA-N
MW475.86 g/mol
LogP6.13
Rot. Bonds5

About N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157042116) has the molecular formula C22H17ClF3N5O2 and a molecular weight of 475.86 g/mol. Its IUPAC name is N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
PubChem CID157042116
Molecular FormulaC22H17ClF3N5O2
Molecular Weight475.86 g/mol
Exact Mass475.10
IUPAC NameN-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n(C)c3c2)ccn1
InChIInChI=1S/C22H17ClF3N5O2/c1-12(32)28-20-11-15(7-8-27-20)33-14-4-6-18-19(10-14)31(2)21(30-18)29-13-3-5-17(23)16(9-13)22(24,25)26/h3-11H,1-2H3,(H,29,30)(H,27,28,32)
InChIKeyGUGYFBOTBFBIPH-UHFFFAOYSA-N
XLogP6.13
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.86
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 157042116) is N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n(C)c3c2)ccn1.
What is the InChIKey of N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is GUGYFBOTBFBIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2/c1-12(32)28-20-11-15(7-8-27-20)33-14-4-6-18-19(10-14)31(2)21(30-18)29-13-3-5-17(23)16(9-13)22(24,25)26/h3-11H,1-2H3,(H,29,30)(H,27,28,32).
What are the key properties of N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 475.86 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157042116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).