methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate

C27H26F6N2O2 — CID 87301078

IUPACmethyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(N(CCC(C)C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F6N2O2/c1-17(2)12-13-35(22-10-8-21(9-11-22)27(31,32)33)24-15-18(16-25(36)37-3)14-23(34-24)19-4-6-20(7-5-19)26(28,29)30/h4-11,14-15,17H,12-13,16H2,1-3H3
InChIKeyQLGRIRFFDZJAEX-UHFFFAOYSA-N
MW524.51 g/mol
LogP7.69
Rot. Bonds8

About methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate

methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate (PubChem CID 87301078) has the molecular formula C27H26F6N2O2 and a molecular weight of 524.51 g/mol. Its IUPAC name is methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate
PubChem CID87301078
Molecular FormulaC27H26F6N2O2
Molecular Weight524.51 g/mol
Exact Mass524.19
IUPAC Namemethyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(N(CCC(C)C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F6N2O2/c1-17(2)12-13-35(22-10-8-21(9-11-22)27(31,32)33)24-15-18(16-25(36)37-3)14-23(34-24)19-4-6-20(7-5-19)26(28,29)30/h4-11,14-15,17H,12-13,16H2,1-3H3
InChIKeyQLGRIRFFDZJAEX-UHFFFAOYSA-N
XLogP7.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate (CID 87301078) is methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate is COC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(N(CCC(C)C)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate?
The InChIKey is QLGRIRFFDZJAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N2O2/c1-17(2)12-13-35(22-10-8-21(9-11-22)27(31,32)33)24-15-18(16-25(36)37-3)14-23(34-24)19-4-6-20(7-5-19)26(28,29)30/h4-11,14-15,17H,12-13,16H2,1-3H3.
What are the key properties of methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate?
methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate has a molecular weight of 524.51 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetate is sourced from PubChem (CID 87301078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).