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

C29H31F4N7O2 — CID 59790182

IUPACN-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
SMILESCC(C)N1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIInChI=1S/C29H31F4N7O2/c1-18(2)40-12-10-39(11-13-40)17-27(41)37-26-16-21(8-9-34-26)42-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,35,36)(H,34,37,41)
InChIKeyZKNOTFQILSPCMY-UHFFFAOYSA-N
MW585.61 g/mol
LogP5.63
Rot. Bonds8

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

N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide (PubChem CID 59790182) has the molecular formula C29H31F4N7O2 and a molecular weight of 585.61 g/mol. Its IUPAC name is N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
PubChem CID59790182
Molecular FormulaC29H31F4N7O2
Molecular Weight585.61 g/mol
Exact Mass585.25
IUPAC NameN-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
SMILESCC(C)N1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIInChI=1S/C29H31F4N7O2/c1-18(2)40-12-10-39(11-13-40)17-27(41)37-26-16-21(8-9-34-26)42-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,35,36)(H,34,37,41)
InChIKeyZKNOTFQILSPCMY-UHFFFAOYSA-N
XLogP5.63
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-propan-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide (CID 59790182) is N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide is CC(C)N1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1.
What is the InChIKey of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide?
The InChIKey is ZKNOTFQILSPCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N7O2/c1-18(2)40-12-10-39(11-13-40)17-27(41)37-26-16-21(8-9-34-26)42-20-5-7-25-24(15-20)36-28(38(25)3)35-23-14-19(29(31,32)33)4-6-22(23)30/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,35,36)(H,34,37,41).
What are the key properties of N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide?
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide has a molecular weight of 585.61 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-propan-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 59790182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).