methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate

C21H23F4NO3 — CID 166677304

IUPACmethyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(c1ccc(-c2ccccc2O)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H23F4NO3/c1-12(2)10-17(20(28)29-3)26-19(21(23,24)25)13-8-9-14(16(22)11-13)15-6-4-5-7-18(15)27/h4-9,11-12,17,19,26-27H,10H2,1-3H3
InChIKeyYVWUJYTYWCEFAW-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.98
Rot. Bonds7

About methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate

methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate (PubChem CID 166677304) has the molecular formula C21H23F4NO3 and a molecular weight of 413.41 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate
PubChem CID166677304
Molecular FormulaC21H23F4NO3
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Namemethyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(c1ccc(-c2ccccc2O)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H23F4NO3/c1-12(2)10-17(20(28)29-3)26-19(21(23,24)25)13-8-9-14(16(22)11-13)15-6-4-5-7-18(15)27/h4-9,11-12,17,19,26-27H,10H2,1-3H3
InChIKeyYVWUJYTYWCEFAW-UHFFFAOYSA-N
XLogP4.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 156807081
methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 166677415
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid
CID 156807250
methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate
CID 156807206
(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid
CID 172792832
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide
CID 69255614
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 70317414
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol
CID 166677161
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
CID 156807056

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate (CID 166677304) is methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(c1ccc(-c2ccccc2O)c(F)c1)C(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate?
The InChIKey is YVWUJYTYWCEFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4NO3/c1-12(2)10-17(20(28)29-3)26-19(21(23,24)25)13-8-9-14(16(22)11-13)15-6-4-5-7-18(15)27/h4-9,11-12,17,19,26-27H,10H2,1-3H3.
What are the key properties of methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate?
methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate has a molecular weight of 413.41 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate is sourced from PubChem (CID 166677304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).