4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide

C23H20Cl2F3N3O2S — CID 142461286

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
SMILESCc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CCN(C)C1=O
InChIInChI=1S/C23H20Cl2F3N3O2S/c1-12-7-13(3-4-17(12)20(32)29-18-5-6-31(2)21(18)33)19-11-22(34-30-19,23(26,27)28)14-8-15(24)10-16(25)9-14/h3-4,7-10,18H,5-6,11H2,1-2H3,(H,29,32)
InChIKeyULXAYQNDFUAWOB-UHFFFAOYSA-N
MW530.40 g/mol
LogP5.56
Rot. Bonds4

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide (PubChem CID 142461286) has the molecular formula C23H20Cl2F3N3O2S and a molecular weight of 530.40 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
PubChem CID142461286
Molecular FormulaC23H20Cl2F3N3O2S
Molecular Weight530.40 g/mol
Exact Mass529.06
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
SMILESCc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CCN(C)C1=O
InChIInChI=1S/C23H20Cl2F3N3O2S/c1-12-7-13(3-4-17(12)20(32)29-18-5-6-31(2)21(18)33)19-11-22(34-30-19,23(26,27)28)14-8-15(24)10-16(25)9-14/h3-4,7-10,18H,5-6,11H2,1-2H3,(H,29,32)
InChIKeyULXAYQNDFUAWOB-UHFFFAOYSA-N
XLogP5.56
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.40
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide (CID 142461286) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide is Cc1cc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CCN(C)C1=O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide?
The InChIKey is ULXAYQNDFUAWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O2S/c1-12-7-13(3-4-17(12)20(32)29-18-5-6-31(2)21(18)33)19-11-22(34-30-19,23(26,27)28)14-8-15(24)10-16(25)9-14/h3-4,7-10,18H,5-6,11H2,1-2H3,(H,29,32).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide has a molecular weight of 530.40 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide is sourced from PubChem (CID 142461286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).