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

C28H29F4N7O3 — CID 59790212

IUPACN-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESCn1c(Nc2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(NC(=O)CN4CCN(CCO)CC4)c3)ccc21
InChIInChI=1S/C28H29F4N7O3/c1-37-24-5-3-19(15-23(24)35-27(37)34-22-14-18(28(30,31)32)2-4-21(22)29)42-20-6-7-33-25(16-20)36-26(41)17-39-10-8-38(9-11-39)12-13-40/h2-7,14-16,40H,8-13,17H2,1H3,(H,34,35)(H,33,36,41)
InChIKeyFVBRUICUMSURQL-UHFFFAOYSA-N
MW587.58 g/mol
LogP4.21
Rot. Bonds9

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

N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (PubChem CID 59790212) has the molecular formula C28H29F4N7O3 and a molecular weight of 587.58 g/mol. Its IUPAC name is N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
PubChem CID59790212
Molecular FormulaC28H29F4N7O3
Molecular Weight587.58 g/mol
Exact Mass587.23
IUPAC NameN-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESCn1c(Nc2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(NC(=O)CN4CCN(CCO)CC4)c3)ccc21
InChIInChI=1S/C28H29F4N7O3/c1-37-24-5-3-19(15-23(24)35-27(37)34-22-14-18(28(30,31)32)2-4-21(22)29)42-20-6-7-33-25(16-20)36-26(41)17-39-10-8-38(9-11-39)12-13-40/h2-7,14-16,40H,8-13,17H2,1H3,(H,34,35)(H,33,36,41)
InChIKeyFVBRUICUMSURQL-UHFFFAOYSA-N
XLogP4.21
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (CID 59790212) is N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is Cn1c(Nc2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(NC(=O)CN4CCN(CCO)CC4)c3)ccc21.
What is the InChIKey of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The InChIKey is FVBRUICUMSURQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O3/c1-37-24-5-3-19(15-23(24)35-27(37)34-22-14-18(28(30,31)32)2-4-21(22)29)42-20-6-7-33-25(16-20)36-26(41)17-39-10-8-38(9-11-39)12-13-40/h2-7,14-16,40H,8-13,17H2,1H3,(H,34,35)(H,33,36,41).
What are the key properties of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide has a molecular weight of 587.58 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 59790212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).