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

C22H21BrF3N3O2S — CID 167489829

IUPACmethyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(CCC(C)C)c(-c2ccc(Br)cc2)s1
InChIInChI=1S/C22H21BrF3N3O2S/c1-12(2)4-9-17-18(13-5-7-15(23)8-6-13)32-21(28-17)29-19-16(20(30)31-3)10-14(11-27-19)22(24,25)26/h5-8,10-12H,4,9H2,1-3H3,(H,27,28,29)
InChIKeyWROUREJSRVOGKP-UHFFFAOYSA-N
MW528.39 g/mol
LogP7.11
Rot. Bonds7

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

methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 167489829) has the molecular formula C22H21BrF3N3O2S and a molecular weight of 528.39 g/mol. Its IUPAC name is methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID167489829
Molecular FormulaC22H21BrF3N3O2S
Molecular Weight528.39 g/mol
Exact Mass527.05
IUPAC Namemethyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(CCC(C)C)c(-c2ccc(Br)cc2)s1
InChIInChI=1S/C22H21BrF3N3O2S/c1-12(2)4-9-17-18(13-5-7-15(23)8-6-13)32-21(28-17)29-19-16(20(30)31-3)10-14(11-27-19)22(24,25)26/h5-8,10-12H,4,9H2,1-3H3,(H,27,28,29)
InChIKeyWROUREJSRVOGKP-UHFFFAOYSA-N
XLogP7.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.39
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 167489829) is methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(CCC(C)C)c(-c2ccc(Br)cc2)s1.
What is the InChIKey of methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WROUREJSRVOGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N3O2S/c1-12(2)4-9-17-18(13-5-7-15(23)8-6-13)32-21(28-17)29-19-16(20(30)31-3)10-14(11-27-19)22(24,25)26/h5-8,10-12H,4,9H2,1-3H3,(H,27,28,29).
What are the key properties of methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 528.39 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-bromophenyl)-4-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 167489829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).