(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C23H21ClF4N4O4S — CID 87193293

IUPAC(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1F)N1CCC(O)(Cc2cccc(Nc3nccs3)n2)CC1
InChIInChI=1S/C21H20ClFN4O2S.C2HF3O2/c22-16-5-2-4-15(18(16)23)19(28)27-10-7-21(29,8-11-27)13-14-3-1-6-17(25-14)26-20-24-9-12-30-20;3-2(4,5)1(6)7/h1-6,9,12,29H,7-8,10-11,13H2,(H,24,25,26);(H,6,7)
InChIKeyUTWZTIFCZIEESE-UHFFFAOYSA-N
MW560.96 g/mol
LogP4.92
Rot. Bonds5

About (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 87193293) has the molecular formula C23H21ClF4N4O4S and a molecular weight of 560.96 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID87193293
Molecular FormulaC23H21ClF4N4O4S
Molecular Weight560.96 g/mol
Exact Mass560.09
IUPAC Name(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1F)N1CCC(O)(Cc2cccc(Nc3nccs3)n2)CC1
InChIInChI=1S/C21H20ClFN4O2S.C2HF3O2/c22-16-5-2-4-15(18(16)23)19(28)27-10-7-21(29,8-11-27)13-14-3-1-6-17(25-14)26-20-24-9-12-30-20;3-2(4,5)1(6)7/h1-6,9,12,29H,7-8,10-11,13H2,(H,24,25,26);(H,6,7)
InChIKeyUTWZTIFCZIEESE-UHFFFAOYSA-N
XLogP4.92
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.96
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3-Chloro-2-fluorophenyl)(4-((6-(thiazol-2-ylamino)pyridin-2-yl)methyl)piperazin-1-yl)methanone
CID 11676373
1-(3-Chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 15949822
1-(3-Chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 15949911
1-(3-Chloro-5-(4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 46911716
2-Aminoethanol;1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 44564768
(3-Chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)pyrazin-2-yl]methyl]piperazin-1-yl]methanone
CID 11532113
(3-Chloro-2-fluorophenyl)-[4-[[6-[(5-fluoro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 11539665
(3-Chloro-2-fluorophenyl)-[4-[5-methyl-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 11590089
(3-Chloro-2-fluorophenyl)-[4-[[6-[(5-chloro-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 11684148
tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidin-4-yl]carbamate
CID 15948976
1-[3-Chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 15949276
1-[3-Chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 15949365

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 87193293) is (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1F)N1CCC(O)(Cc2cccc(Nc3nccs3)n2)CC1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UTWZTIFCZIEESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2S.C2HF3O2/c22-16-5-2-4-15(18(16)23)19(28)27-10-7-21(29,8-11-27)13-14-3-1-6-17(25-14)26-20-24-9-12-30-20;3-2(4,5)1(6)7/h1-6,9,12,29H,7-8,10-11,13H2,(H,24,25,26);(H,6,7).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 560.96 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[4-hydroxy-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87193293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).