1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

C74H80BrCl3F6N12O6S3 — CID 158318624

About 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 158318624) has the molecular formula C74H80BrCl3F6N12O6S3 and a molecular weight of 1629.98 g/mol. Its IUPAC name is 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 158318624
• Molecular Formula: C74H80BrCl3F6N12O6S3
• Molecular Weight: 1629.98 g/mol
• Exact Mass: 1626.36
• IUPAC Name: 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• SMILES: CC(Br)c1cccc(Cl)c1F.CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C(C)c1cccc(Cl)c1F.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(C(C)c2cccc(Cl)c2F)C(C)C1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCNC(C)C1
• InChI: InChI=1S/C25H27ClF2N4O2S.C24H25ClF2N4O2S.C17H21FN4O2S.C8H7BrClF/c1-15-13-25(23(33)34-3,9-11-32(15)16(2)17-5-4-6-18(26)22(17)28)14-20-19(27)7-8-21(30-20)31-24-29-10-12-35-24;1-14-12-24(22(32)33,8-10-31(14)15(2)16-4-3-5-17(25)21(16)27)13-19-18(26)6-7-20(29-19)30-23-28-9-11-34-23;1-11-9-17(5-6-19-11,15(23)24-2)10-13-12(18)3-4-14(21-13)22-16-20-7-8-25-16;1-5(9)6-3-2-4-7(10)8(6)11/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3,(H,29,30,31);3-7,9,11,14-15H,8,10,12-13H2,1-2H3,(H,32,33)(H,28,29,30);3-4,7-8,11,19H,5-6,9-10H2,1-2H3,(H,20,21,22);2-5H,1H3
• InChIKey: GOOMAXJRSYKZJT-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 221.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.98
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (CID 158318624) is 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is CC(Br)c1cccc(Cl)c1F.CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C(C)c1cccc(Cl)c1F.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(C(C)c2cccc(Cl)c2F)C(C)C1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCNC(C)C1.

What is the InChIKey of 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is GOOMAXJRSYKZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O2S.C24H25ClF2N4O2S.C17H21FN4O2S.C8H7BrClF/c1-15-13-25(23(33)34-3,9-11-32(15)16(2)17-5-4-6-18(26)22(17)28)14-20-19(27)7-8-21(30-20)31-24-29-10-12-35-24;1-14-12-24(22(32)33,8-10-31(14)15(2)16-4-3-5-17(25)21(16)27)13-19-18(26)6-7-20(29-19)30-23-28-9-11-34-23;1-11-9-17(5-6-19-11,15(23)24-2)10-13-12(18)3-4-14(21-13)22-16-20-7-8-25-16;1-5(9)6-3-2-4-7(10)8(6)11/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3,(H,29,30,31);3-7,9,11,14-15H,8,10,12-13H2,1-2H3,(H,32,33)(H,28,29,30);3-4,7-8,11,19H,5-6,9-10H2,1-2H3,(H,20,21,22);2-5H,1H3.

What are the key properties of 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 1629.98 g/mol, XLogP of 19.06, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-bromoethyl)-3-chloro-2-fluorobenzene;1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 158318624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).