(2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide

C16H19F3N2O4S — CID 10318338

IUPAC(2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide
SMILESCCCCOc1ccc(C(=O)N2CC[C@@H]2C(=O)NO)cc1SC(F)(F)F
InChIInChI=1S/C16H19F3N2O4S/c1-2-3-8-25-12-5-4-10(9-13(12)26-16(17,18)19)15(23)21-7-6-11(21)14(22)20-24/h4-5,9,11,24H,2-3,6-8H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyAQDNCWHLKRLGOJ-LLVKDONJSA-N
MW392.40 g/mol
LogP3.20
Rot. Bonds7

About (2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide

(2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide (PubChem CID 10318338) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is (2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide
PubChem CID10318338
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name(2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide
SMILESCCCCOc1ccc(C(=O)N2CC[C@@H]2C(=O)NO)cc1SC(F)(F)F
InChIInChI=1S/C16H19F3N2O4S/c1-2-3-8-25-12-5-4-10(9-13(12)26-16(17,18)19)15(23)21-7-6-11(21)14(22)20-24/h4-5,9,11,24H,2-3,6-8H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyAQDNCWHLKRLGOJ-LLVKDONJSA-N
XLogP3.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-ethyl-3-(trifluoromethoxy)benzoyl]-N-hydroxyazetidine-2-carboxamide
CID 85087240
(2R)-N-hydroxy-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 10066445
N-hydroxy-1-[4-methoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 85079953
N-hydroxy-1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 85146678
(2R)-N-hydroxy-1-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]azetidine-2-carboxamide
CID 10337074
(2R)-1-(3,5-dimethoxy-4-methylbenzoyl)-N-hydroxyazetidine-2-carboxamide
CID 10040078
(2R)-N-hydroxy-1-(3-methylsulfanylbenzoyl)azetidine-2-carboxamide
CID 10355565
(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650400
(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650399
(2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
CID 69383411
N-(1-aminohexan-2-yl)-1-(4-bromobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119667208
(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766788

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide?
The IUPAC name of (2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide (CID 10318338) is (2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide is CCCCOc1ccc(C(=O)N2CC[C@@H]2C(=O)NO)cc1SC(F)(F)F.
What is the InChIKey of (2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide?
The InChIKey is AQDNCWHLKRLGOJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-2-3-8-25-12-5-4-10(9-13(12)26-16(17,18)19)15(23)21-7-6-11(21)14(22)20-24/h4-5,9,11,24H,2-3,6-8H2,1H3,(H,20,22)/t11-/m1/s1.
What are the key properties of (2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide?
(2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide has a molecular weight of 392.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-butoxy-3-(trifluoromethylsulfanyl)benzoyl]-N-hydroxyazetidine-2-carboxamide is sourced from PubChem (CID 10318338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).