6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide

C20H17Cl2F3N4O2S — CID 134235419

IUPAC6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide
SMILESO=C1NOCC1NC(=S)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C20H17Cl2F3N4O2S/c21-13-5-12(6-14(22)7-13)19(20(23,24)25)3-4-29(10-19)16-2-1-11(8-26-16)18(32)27-15-9-31-28-17(15)30/h1-2,5-8,15H,3-4,9-10H2,(H,27,32)(H,28,30)
InChIKeyQYRPTICSIGYTOJ-UHFFFAOYSA-N
MW505.35 g/mol
LogP3.79
Rot. Bonds4

About 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide

6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide (PubChem CID 134235419) has the molecular formula C20H17Cl2F3N4O2S and a molecular weight of 505.35 g/mol. Its IUPAC name is 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide
PubChem CID134235419
Molecular FormulaC20H17Cl2F3N4O2S
Molecular Weight505.35 g/mol
Exact Mass504.04
IUPAC Name6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide
SMILESO=C1NOCC1NC(=S)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C20H17Cl2F3N4O2S/c21-13-5-12(6-14(22)7-13)19(20(23,24)25)3-4-29(10-19)16-2-1-11(8-26-16)18(32)27-15-9-31-28-17(15)30/h1-2,5-8,15H,3-4,9-10H2,(H,27,32)(H,28,30)
InChIKeyQYRPTICSIGYTOJ-UHFFFAOYSA-N
XLogP3.79
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide?
The IUPAC name of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide (CID 134235419) is 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide?
The canonical SMILES for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide is O=C1NOCC1NC(=S)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nc1.
What is the InChIKey of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide?
The InChIKey is QYRPTICSIGYTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O2S/c21-13-5-12(6-14(22)7-13)19(20(23,24)25)3-4-29(10-19)16-2-1-11(8-26-16)18(32)27-15-9-31-28-17(15)30/h1-2,5-8,15H,3-4,9-10H2,(H,27,32)(H,28,30).
What are the key properties of 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide?
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide has a molecular weight of 505.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(3-oxo-1,2-oxazolidin-4-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 134235419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).