[1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate

C23H19ClF4N4O3S — CID 87193294

About [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate

[1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 87193294) has the molecular formula C23H19ClF4N4O3S and a molecular weight of 542.94 g/mol. Its IUPAC name is [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87193294
• Molecular Formula: C23H19ClF4N4O3S
• Molecular Weight: 542.94 g/mol
• Exact Mass: 542.08
• IUPAC Name: [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(c1cccc(Cl)c1F)N1CCC(Cc2cccc(Nc3nccs3)n2)(OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C23H19ClF4N4O3S/c24-16-5-2-4-15(18(16)25)19(33)32-10-7-22(8-11-32,35-20(34)23(26,27)28)13-14-3-1-6-17(30-14)31-21-29-9-12-36-21/h1-6,9,12H,7-8,10-11,13H2,(H,29,30,31)
• InChIKey: SCMQZXACGBCECI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.94
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 87193294) is [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate is O=C(c1cccc(Cl)c1F)N1CCC(Cc2cccc(Nc3nccs3)n2)(OC(=O)C(F)(F)F)CC1.

What is the InChIKey of [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is SCMQZXACGBCECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O3S/c24-16-5-2-4-15(18(16)25)19(33)32-10-7-22(8-11-32,35-20(34)23(26,27)28)13-14-3-1-6-17(30-14)31-21-29-9-12-36-21/h1-6,9,12H,7-8,10-11,13H2,(H,29,30,31).

What are the key properties of [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

[1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 542.94 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87193294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).