(2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide

C20H18F4N2O2S — CID 87540061

IUPAC(2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide
SMILESO=C(NO)[C@H]1CCN1C(=S)c1ccc(CCc2cccc(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C20H18F4N2O2S/c21-15-3-1-2-12(10-15)4-5-13-6-7-14(11-16(13)20(22,23)24)19(29)26-9-8-17(26)18(27)25-28/h1-3,6-7,10-11,17,28H,4-5,8-9H2,(H,25,27)/t17-/m1/s1
InChIKeyDNUFOQFODNZZFX-QGZVFWFLSA-N
MW426.44 g/mol
LogP3.88
Rot. Bonds5

About (2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide

(2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide (PubChem CID 87540061) has the molecular formula C20H18F4N2O2S and a molecular weight of 426.44 g/mol. Its IUPAC name is (2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide
PubChem CID87540061
Molecular FormulaC20H18F4N2O2S
Molecular Weight426.44 g/mol
Exact Mass426.10
IUPAC Name(2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide
SMILESO=C(NO)[C@H]1CCN1C(=S)c1ccc(CCc2cccc(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C20H18F4N2O2S/c21-15-3-1-2-12(10-15)4-5-13-6-7-14(11-16(13)20(22,23)24)19(29)26-9-8-17(26)18(27)25-28/h1-3,6-7,10-11,17,28H,4-5,8-9H2,(H,25,27)/t17-/m1/s1
InChIKeyDNUFOQFODNZZFX-QGZVFWFLSA-N
XLogP3.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 91605930
(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide
CID 87077791
hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 87546720
1-[4-ethyl-3-(trifluoromethoxy)benzoyl]-N-hydroxyazetidine-2-carboxamide
CID 85087240
(2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 173164782
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
cis-(1S,2R)-N-[2-(3-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 95298659
N-(3,5-dichlorophenyl)-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-2-carboxamide
CID 55613895
(2S)-1-N-[3-(3-fluorophenyl)propyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 97241968
N-[2-(3-fluorophenyl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32796393
1-[4-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 175267293
(2R)-N-hydroxy-1-(3-methylsulfanylbenzoyl)azetidine-2-carboxamide
CID 10355565

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide?
The IUPAC name of (2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide (CID 87540061) is (2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide is O=C(NO)[C@H]1CCN1C(=S)c1ccc(CCc2cccc(F)c2)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide?
The InChIKey is DNUFOQFODNZZFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18F4N2O2S/c21-15-3-1-2-12(10-15)4-5-13-6-7-14(11-16(13)20(22,23)24)19(29)26-9-8-17(26)18(27)25-28/h1-3,6-7,10-11,17,28H,4-5,8-9H2,(H,25,27)/t17-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide?
(2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide is sourced from PubChem (CID 87540061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).