ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate

C30H35F3N2O3 — CID 18448411

IUPACethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate
SMILESCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H35F3N2O3/c1-6-8-18-35(20-22-12-17-26(21(3)19-22)38-29(4,5)28(36)37-7-2)27-11-9-10-25(34-27)23-13-15-24(16-14-23)30(31,32)33/h9-17,19H,6-8,18,20H2,1-5H3
InChIKeyMTGIYOCXDWWGNS-UHFFFAOYSA-N
MW528.62 g/mol
LogP7.60
Rot. Bonds11

About ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 18448411) has the molecular formula C30H35F3N2O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate
PubChem CID18448411
Molecular FormulaC30H35F3N2O3
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC Nameethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate
SMILESCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H35F3N2O3/c1-6-8-18-35(20-22-12-17-26(21(3)19-22)38-29(4,5)28(36)37-7-2)27-11-9-10-25(34-27)23-13-15-24(16-14-23)30(31,32)33/h9-17,19H,6-8,18,20H2,1-5H3
InChIKeyMTGIYOCXDWWGNS-UHFFFAOYSA-N
XLogP7.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-2-[2-methyl-4-[[(4-methylphenyl)methyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]phenoxy]propanoate
CID 58622899
ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate
CID 58907085
ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
CID 69347184
2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate
CID 18448376
ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate
CID 69141872
ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate
CID 69346990
2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58907001
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
CID 90906710
2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58907104
ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate
CID 10281453
ethyl 2-[4-(2-aminopropyl)-2-methylphenoxy]-2-methylpropanoate
CID 69346234
ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate
CID 69350939

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate (CID 18448411) is ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate is CCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is MTGIYOCXDWWGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O3/c1-6-8-18-35(20-22-12-17-26(21(3)19-22)38-29(4,5)28(36)37-7-2)27-11-9-10-25(34-27)23-13-15-24(16-14-23)30(31,32)33/h9-17,19H,6-8,18,20H2,1-5H3.
What are the key properties of ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 528.62 g/mol, XLogP of 7.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 18448411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).