2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C28H29F4N7O2 — CID 11387552

IUPAC2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCCN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIInChI=1S/C28H29F4N7O2/c1-3-38-10-12-39(13-11-38)17-26(40)36-25-16-20(8-9-33-25)41-19-5-7-24-23(15-19)35-27(37(24)2)34-22-14-18(28(30,31)32)4-6-21(22)29/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,34,35)(H,33,36,40)
InChIKeyCXXTWUWDVIYTID-UHFFFAOYSA-N
MW571.58 g/mol
LogP5.24
Rot. Bonds8

About 2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 11387552) has the molecular formula C28H29F4N7O2 and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
PubChem CID11387552
Molecular FormulaC28H29F4N7O2
Molecular Weight571.58 g/mol
Exact Mass571.23
IUPAC Name2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCCN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIInChI=1S/C28H29F4N7O2/c1-3-38-10-12-39(13-11-38)17-26(40)36-25-16-20(8-9-33-25)41-19-5-7-24-23(15-19)35-27(37(24)2)34-22-14-18(28(30,31)32)4-6-21(22)29/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,34,35)(H,33,36,40)
InChIKeyCXXTWUWDVIYTID-UHFFFAOYSA-N
XLogP5.24
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 11387552) is 2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CCN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is CXXTWUWDVIYTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O2/c1-3-38-10-12-39(13-11-38)17-26(40)36-25-16-20(8-9-33-25)41-19-5-7-24-23(15-19)35-27(37(24)2)34-22-14-18(28(30,31)32)4-6-21(22)29/h4-9,14-16H,3,10-13,17H2,1-2H3,(H,34,35)(H,33,36,40).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 571.58 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 11387552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).