2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid

C18H22F3NO3 — CID 119254310

IUPAC2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)C2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H22F3NO3/c1-17(2,16(24)25)12-6-8-14(9-7-12)22-15(23)11-4-3-5-13(10-11)18(19,20)21/h6-9,11,13H,3-5,10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYJMMARWUHVOTCX-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.36
Rot. Bonds4

About 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid

2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid (PubChem CID 119254310) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
PubChem CID119254310
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)C2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H22F3NO3/c1-17(2,16(24)25)12-6-8-14(9-7-12)22-15(23)11-4-3-5-13(10-11)18(19,20)21/h6-9,11,13H,3-5,10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYJMMARWUHVOTCX-UHFFFAOYSA-N
XLogP4.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(cyclohexanecarbonylamino)phenyl]-2-methylpropanoic acid
CID 80549547
N-(4-formylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106912255
N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55773022
2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid
CID 80554661
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115661550
N-(6-amino-3-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119515799
2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 80549745
2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 119352029
N-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 138042321
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 60509557
trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 52514435
3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119257846

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid (CID 119254310) is 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)C2CCCC(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
The InChIKey is YJMMARWUHVOTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-17(2,16(24)25)12-6-8-14(9-7-12)22-15(23)11-4-3-5-13(10-11)18(19,20)21/h6-9,11,13H,3-5,10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid has a molecular weight of 357.37 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 119254310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).