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

C21H18Cl2F3N3O2S — CID 166727806

IUPACmethyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)OC)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2F3N3O2S/c1-4-10(2)17-16(13-6-5-12(22)8-15(13)23)28-20(32-17)29-18-14(19(30)31-3)7-11(9-27-18)21(24,25)26/h5-10H,4H2,1-3H3,(H,27,28,29)
InChIKeyHJULGZXKVMIDSW-UHFFFAOYSA-N
MW504.36 g/mol
LogP7.57
Rot. Bonds6

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

methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 166727806) has the molecular formula C21H18Cl2F3N3O2S and a molecular weight of 504.36 g/mol. Its IUPAC name is methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID166727806
Molecular FormulaC21H18Cl2F3N3O2S
Molecular Weight504.36 g/mol
Exact Mass503.04
IUPAC Namemethyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)OC)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2F3N3O2S/c1-4-10(2)17-16(13-6-5-12(22)8-15(13)23)28-20(32-17)29-18-14(19(30)31-3)7-11(9-27-18)21(24,25)26/h5-10H,4H2,1-3H3,(H,27,28,29)
InChIKeyHJULGZXKVMIDSW-UHFFFAOYSA-N
XLogP7.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.36
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 166727806) is methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is CCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)OC)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is HJULGZXKVMIDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O2S/c1-4-10(2)17-16(13-6-5-12(22)8-15(13)23)28-20(32-17)29-18-14(19(30)31-3)7-11(9-27-18)21(24,25)26/h5-10H,4H2,1-3H3,(H,27,28,29).
What are the key properties of methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 504.36 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-butan-2-yl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 166727806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).