methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate

C18H24F3NO3 — CID 60584177

IUPACmethyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO3/c1-11(2)9-15(17(24)25-4)22-16(23)10-12(3)13-5-7-14(8-6-13)18(19,20)21/h5-8,11-12,15H,9-10H2,1-4H3,(H,22,23)
InChIKeyUPOAMNALOBQTNS-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.90
Rot. Bonds7

About methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate

methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate (PubChem CID 60584177) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate
PubChem CID60584177
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Namemethyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO3/c1-11(2)9-15(17(24)25-4)22-16(23)10-12(3)13-5-7-14(8-6-13)18(19,20)21/h5-8,11-12,15H,9-10H2,1-4H3,(H,22,23)
InChIKeyUPOAMNALOBQTNS-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
(3R)-N-(4-amino-4-oxobutyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 94676198
3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 11174169
tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate
CID 71685048
methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
CID 81076154
methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate
CID 114875725
N-(2-amino-2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 119528728
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate (CID 60584177) is methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate is COC(=O)C(CC(C)C)NC(=O)CC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate?
The InChIKey is UPOAMNALOBQTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-11(2)9-15(17(24)25-4)22-16(23)10-12(3)13-5-7-14(8-6-13)18(19,20)21/h5-8,11-12,15H,9-10H2,1-4H3,(H,22,23).
What are the key properties of methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate?
methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate has a molecular weight of 359.39 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate is sourced from PubChem (CID 60584177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).