methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate

C16H17F6NO3 — CID 112791620

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C16H17F6NO3/c1-4-8(2)12(14(25)26-3)23-13(24)9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h5-8,12H,4H2,1-3H3,(H,23,24)
InChIKeyVEQBZSYOSRJQAJ-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.04
Rot. Bonds5

About methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate

methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate (PubChem CID 112791620) has the molecular formula C16H17F6NO3 and a molecular weight of 385.30 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
PubChem CID112791620
Molecular FormulaC16H17F6NO3
Molecular Weight385.30 g/mol
Exact Mass385.11
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C16H17F6NO3/c1-4-8(2)12(14(25)26-3)23-13(24)9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h5-8,12H,4H2,1-3H3,(H,23,24)
InChIKeyVEQBZSYOSRJQAJ-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylpentanoate
CID 90694166
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate
CID 139123287
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 129289013
methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 103706697
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 46862584
methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
CID 112791627

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate (CID 112791620) is methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate?
The InChIKey is VEQBZSYOSRJQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO3/c1-4-8(2)12(14(25)26-3)23-13(24)9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h5-8,12H,4H2,1-3H3,(H,23,24).
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate?
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate has a molecular weight of 385.30 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 112791620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).