(2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide

C15H15F5N2O4S — CID 87540137

IUPAC(2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide
SMILESCOc1cc(C(=S)N2CC(F)(F)C[C@@H]2C(=O)NO)cc(C(F)(F)F)c1OC
InChIInChI=1S/C15H15F5N2O4S/c1-25-10-4-7(3-8(11(10)26-2)15(18,19)20)13(27)22-6-14(16,17)5-9(22)12(23)21-24/h3-4,9,24H,5-6H2,1-2H3,(H,21,23)/t9-/m1/s1
InChIKeyBGFBHBWPWOPNEO-SECBINFHSA-N
MW414.35 g/mol
LogP2.61
Rot. Bonds4

About (2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide

(2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide (PubChem CID 87540137) has the molecular formula C15H15F5N2O4S and a molecular weight of 414.35 g/mol. Its IUPAC name is (2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide
PubChem CID87540137
Molecular FormulaC15H15F5N2O4S
Molecular Weight414.35 g/mol
Exact Mass414.07
IUPAC Name(2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide
SMILESCOc1cc(C(=S)N2CC(F)(F)C[C@@H]2C(=O)NO)cc(C(F)(F)F)c1OC
InChIInChI=1S/C15H15F5N2O4S/c1-25-10-4-7(3-8(11(10)26-2)15(18,19)20)13(27)22-6-14(16,17)5-9(22)12(23)21-24/h3-4,9,24H,5-6H2,1-2H3,(H,21,23)/t9-/m1/s1
InChIKeyBGFBHBWPWOPNEO-SECBINFHSA-N
XLogP2.61
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide (CID 87540137) is (2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide is COc1cc(C(=S)N2CC(F)(F)C[C@@H]2C(=O)NO)cc(C(F)(F)F)c1OC.
What is the InChIKey of (2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide?
The InChIKey is BGFBHBWPWOPNEO-SECBINFHSA-N. The full InChI is InChI=1S/C15H15F5N2O4S/c1-25-10-4-7(3-8(11(10)26-2)15(18,19)20)13(27)22-6-14(16,17)5-9(22)12(23)21-24/h3-4,9,24H,5-6H2,1-2H3,(H,21,23)/t9-/m1/s1.
What are the key properties of (2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide?
(2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide has a molecular weight of 414.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 87540137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).