ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine

C34H38F6N2O5 — CID 170786812

IUPACethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine
SMILESCCOC(=O)c1cc(C)c(C(F)(F)CC(NC(=O)OC(C)(C)C)C(C)=O)cc1F.CCc1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C20H26F3NO5.C14H12F3N/c1-7-28-17(26)13-8-11(2)14(9-15(13)21)20(22,23)10-16(12(3)25)24-18(27)29-19(4,5)6;1-2-10-3-5-11(6-4-10)13-8-7-12(9-18-13)14(15,16)17/h8-9,16H,7,10H2,1-6H3,(H,24,27);3-9H,2H2,1H3
InChIKeyLZEFWWXGKXPJEN-UHFFFAOYSA-N
MW668.68 g/mol
LogP8.60
Rot. Bonds9

About ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine

ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine (PubChem CID 170786812) has the molecular formula C34H38F6N2O5 and a molecular weight of 668.68 g/mol. Its IUPAC name is ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nameethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine
PubChem CID170786812
Molecular FormulaC34H38F6N2O5
Molecular Weight668.68 g/mol
Exact Mass668.27
IUPAC Nameethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine
SMILESCCOC(=O)c1cc(C)c(C(F)(F)CC(NC(=O)OC(C)(C)C)C(C)=O)cc1F.CCc1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C20H26F3NO5.C14H12F3N/c1-7-28-17(26)13-8-11(2)14(9-15(13)21)20(22,23)10-16(12(3)25)24-18(27)29-19(4,5)6;1-2-10-3-5-11(6-4-10)13-8-7-12(9-18-13)14(15,16)17/h8-9,16H,7,10H2,1-6H3,(H,24,27);3-9H,2H2,1H3
InChIKeyLZEFWWXGKXPJEN-UHFFFAOYSA-N
XLogP8.60
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine with MolForge

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Related Compounds

(3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 170787156
3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 170787175
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl N-[(2S)-1-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-3-oxobutan-2-yl]carbamate
CID 88958349
(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
CID 159283356
ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102749
ethyl 5-fluoro-2-(4-fluorophenyl)pyridine-4-carboxylate
CID 156896155
ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2765852
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine (CID 170786812) is ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine is CCOC(=O)c1cc(C)c(C(F)(F)CC(NC(=O)OC(C)(C)C)C(C)=O)cc1F.CCc1ccc(-c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is LZEFWWXGKXPJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO5.C14H12F3N/c1-7-28-17(26)13-8-11(2)14(9-15(13)21)20(22,23)10-16(12(3)25)24-18(27)29-19(4,5)6;1-2-10-3-5-11(6-4-10)13-8-7-12(9-18-13)14(15,16)17/h8-9,16H,7,10H2,1-6H3,(H,24,27);3-9H,2H2,1H3.
What are the key properties of ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine?
ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 668.68 g/mol, XLogP of 8.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1,1-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentyl]-2-fluoro-5-methylbenzoate;2-(4-ethylphenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 170786812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).