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

C22H22Cl2F3N3O2S — CID 156850225

IUPACethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Cl)cc2Cl)c(C(C)C)s1
InChIInChI=1S/C20H16Cl2F3N3O2S.C2H6/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;1-2/h4-9H,1-3H3,(H,26,27,28);1-2H3
InChIKeyDGFJZEWXWRSNEN-UHFFFAOYSA-N
MW520.40 g/mol
LogP8.21
Rot. Bonds5

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

ethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156850225) has the molecular formula C22H22Cl2F3N3O2S and a molecular weight of 520.40 g/mol. Its IUPAC name is ethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156850225
Molecular FormulaC22H22Cl2F3N3O2S
Molecular Weight520.40 g/mol
Exact Mass519.08
IUPAC Nameethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Cl)cc2Cl)c(C(C)C)s1
InChIInChI=1S/C20H16Cl2F3N3O2S.C2H6/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;1-2/h4-9H,1-3H3,(H,26,27,28);1-2H3
InChIKeyDGFJZEWXWRSNEN-UHFFFAOYSA-N
XLogP8.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid
CID 156848928
2-[[4-(2,4-Dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849156
2-[[4-(3-Chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849234
2-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849327
2-[[4-(3-Chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849415
5-Benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849475
2-[[4-(3,4-Dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(3-fluorophenyl)pyridine-3-carboxylic acid
CID 156849628
2-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156850129
1-(3-Chloro-5-(4-(3-(ethoxymethyl)-4-fluorophenyl)-5-fluorothiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49798116
2-[[4-(3,4-Dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849211
5-Cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849342
2-[[4-(3,4-Dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid
CID 156849446

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156850225) is ethane;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 ethane;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 ethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is CC.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Cl)cc2Cl)c(C(C)C)s1.
What is the InChIKey of ethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is DGFJZEWXWRSNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O2S.C2H6/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;1-2/h4-9H,1-3H3,(H,26,27,28);1-2H3.
What are the key properties of ethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
ethane;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 520.40 g/mol, XLogP of 8.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 156850225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).