3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid

C14H19F6NO3S2 — CID 166424912

IUPAC3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)C1CCC(C(F)(F)F)CC1C(F)(F)F
InChIInChI=1S/C14H19F6NO3S2/c15-13(16,17)8-1-2-9(10(7-8)14(18,19)20)12(24)21-4-6-26-25-5-3-11(22)23/h8-10H,1-7H2,(H,21,24)(H,22,23)
InChIKeyLZEIBTHTTSHJKB-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.12
Rot. Bonds8

About 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166424912) has the molecular formula C14H19F6NO3S2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166424912
Molecular FormulaC14H19F6NO3S2
Molecular Weight427.43 g/mol
Exact Mass427.07
IUPAC Name3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)C1CCC(C(F)(F)F)CC1C(F)(F)F
InChIInChI=1S/C14H19F6NO3S2/c15-13(16,17)8-1-2-9(10(7-8)14(18,19)20)12(24)21-4-6-26-25-5-3-11(22)23/h8-10H,1-7H2,(H,21,24)(H,22,23)
InChIKeyLZEIBTHTTSHJKB-UHFFFAOYSA-N
XLogP4.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]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

3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424880
3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422489
6-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
CID 78979666
3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166331110
3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166424929
3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167966827
N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106846363
2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974542
N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107848446
4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid
CID 119247135
3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid
CID 86146383
2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104682094

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid (CID 166424912) is 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)C1CCC(C(F)(F)F)CC1C(F)(F)F.
What is the InChIKey of 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is LZEIBTHTTSHJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6NO3S2/c15-13(16,17)8-1-2-9(10(7-8)14(18,19)20)12(24)21-4-6-26-25-5-3-11(22)23/h8-10H,1-7H2,(H,21,24)(H,22,23).
What are the key properties of 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 427.43 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166424912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).