3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid

C18H22F3NO3S — CID 119241234

IUPAC3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C18H22F3NO3S/c19-18(20,21)14-5-2-4-13(10-14)17(25)22-15-6-1-3-12(9-15)11-26-8-7-16(23)24/h1,3,6,9,13-14H,2,4-5,7-8,10-11H2,(H,22,25)(H,23,24)
InChIKeyJZSKSWIPEMVFFQ-UHFFFAOYSA-N
MW389.44 g/mol
LogP4.70
Rot. Bonds7

About 3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241234) has the molecular formula C18H22F3NO3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241234
Molecular FormulaC18H22F3NO3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C18H22F3NO3S/c19-18(20,21)14-5-2-4-13(10-14)17(25)22-15-6-1-3-12(9-15)11-26-8-7-16(23)24/h1,3,6,9,13-14H,2,4-5,7-8,10-11H2,(H,22,25)(H,23,24)
InChIKeyJZSKSWIPEMVFFQ-UHFFFAOYSA-N
XLogP4.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 119352029
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441034
3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526370
3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241080
3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241051
3-[[3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241222
methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 119775578
N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55773022
3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 99849409
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115661550

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid (CID 119241234) is 3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)C2CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of 3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is JZSKSWIPEMVFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3S/c19-18(20,21)14-5-2-4-13(10-14)17(25)22-15-6-1-3-12(9-15)11-26-8-7-16(23)24/h1,3,6,9,13-14H,2,4-5,7-8,10-11H2,(H,22,25)(H,23,24).
What are the key properties of 3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 389.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).