methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C20H16Cl2F3N3O2S — CID 156849542

IUPACmethyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Cl)cc2Cl)c(C(C)C)s1
InChIInChI=1S/C20H16Cl2F3N3O2S/c1-9(2)16-15(12-5-4-11(21)7-14(12)22)27-19(31-16)28-17-13(18(29)30-3)6-10(8-26-17)20(23,24)25/h4-9H,1-3H3,(H,26,27,28)
InChIKeyGXBLXLZZAQCISF-UHFFFAOYSA-N
MW490.33 g/mol
LogP7.18
Rot. Bonds5

About methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156849542) has the molecular formula C20H16Cl2F3N3O2S and a molecular weight of 490.33 g/mol. Its IUPAC name is methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156849542
Molecular FormulaC20H16Cl2F3N3O2S
Molecular Weight490.33 g/mol
Exact Mass489.03
IUPAC Namemethyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Cl)cc2Cl)c(C(C)C)s1
InChIInChI=1S/C20H16Cl2F3N3O2S/c1-9(2)16-15(12-5-4-11(21)7-14(12)22)27-19(31-16)28-17-13(18(29)30-3)6-10(8-26-17)20(23,24)25/h4-9H,1-3H3,(H,26,27,28)
InChIKeyGXBLXLZZAQCISF-UHFFFAOYSA-N
XLogP7.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.33
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156849542) is methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Cl)cc2Cl)c(C(C)C)s1.
What is the InChIKey of methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is GXBLXLZZAQCISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O2S/c1-9(2)16-15(12-5-4-11(21)7-14(12)22)27-19(31-16)28-17-13(18(29)30-3)6-10(8-26-17)20(23,24)25/h4-9H,1-3H3,(H,26,27,28).
What are the key properties of methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 490.33 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156849542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).