3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid

C16H16F5NO3 — CID 155956636

IUPAC3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)NC1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C16H16F5NO3/c1-9(6-10-2-4-11(5-3-10)16(19,20)21)12(23)22-14(13(24)25)7-15(17,18)8-14/h2-5,9H,6-8H2,1H3,(H,22,23)(H,24,25)
InChIKeyQJLKBWMKRDHQRM-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.25
Rot. Bonds5

About 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid

3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 155956636) has the molecular formula C16H16F5NO3 and a molecular weight of 365.30 g/mol. Its IUPAC name is 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID155956636
Molecular FormulaC16H16F5NO3
Molecular Weight365.30 g/mol
Exact Mass365.11
IUPAC Name3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)NC1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C16H16F5NO3/c1-9(6-10-2-4-11(5-3-10)16(19,20)21)12(23)22-14(13(24)25)7-15(17,18)8-14/h2-5,9H,6-8H2,1H3,(H,22,23)(H,24,25)
InChIKeyQJLKBWMKRDHQRM-UHFFFAOYSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246079
N-(3-aminobutyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119495884
N-(3-hydroxy-4-methylpentyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 111461371
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
N-(2-amino-2-phenylethyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119527909
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
N-(2-amino-1-cyclopropylethyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119613879
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 120943626
lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate
CID 174428956
N-(2-amino-1-cyclopropylethyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119613878
N-[2-(4-acetamidophenyl)ethyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 167926376
(2R)-N-[[(4R)-2,5-dioxoimidazolidin-4-yl]methyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 130342962

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid (CID 155956636) is 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid is CC(Cc1ccc(C(F)(F)F)cc1)C(=O)NC1(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is QJLKBWMKRDHQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5NO3/c1-9(6-10-2-4-11(5-3-10)16(19,20)21)12(23)22-14(13(24)25)7-15(17,18)8-14/h2-5,9H,6-8H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid?
3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 365.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155956636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).