3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide

C21H14Cl3F3N4OS2 — CID 87055490

IUPAC3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide
SMILESCc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCc1ccncn1
InChIInChI=1S/C21H14Cl3F3N4OS2/c1-10-4-16(33-18(10)19(32)29-8-12-2-3-28-9-30-12)15-7-20(34-31-15,21(25,26)27)11-5-13(22)17(24)14(23)6-11/h2-6,9H,7-8H2,1H3,(H,29,32)
InChIKeyVCXLALMJVZMLAP-UHFFFAOYSA-N
MW565.86 g/mol
LogP7.04
Rot. Bonds5

About 3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide

3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide (PubChem CID 87055490) has the molecular formula C21H14Cl3F3N4OS2 and a molecular weight of 565.86 g/mol. Its IUPAC name is 3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide
PubChem CID87055490
Molecular FormulaC21H14Cl3F3N4OS2
Molecular Weight565.86 g/mol
Exact Mass563.96
IUPAC Name3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide
SMILESCc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCc1ccncn1
InChIInChI=1S/C21H14Cl3F3N4OS2/c1-10-4-16(33-18(10)19(32)29-8-12-2-3-28-9-30-12)15-7-20(34-31-15,21(25,26)27)11-5-13(22)17(24)14(23)6-11/h2-6,9H,7-8H2,1H3,(H,29,32)
InChIKeyVCXLALMJVZMLAP-UHFFFAOYSA-N
XLogP7.04
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.86
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide (CID 87055490) is 3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide is Cc1cc(C2=NSC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCc1ccncn1.
What is the InChIKey of 3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide?
The InChIKey is VCXLALMJVZMLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3F3N4OS2/c1-10-4-16(33-18(10)19(32)29-8-12-2-3-28-9-30-12)15-7-20(34-31-15,21(25,26)27)11-5-13(22)17(24)14(23)6-11/h2-6,9H,7-8H2,1H3,(H,29,32).
What are the key properties of 3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide?
3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide has a molecular weight of 565.86 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(pyrimidin-4-ylmethyl)-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 87055490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).