N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide

C23H21ClF4N6O2S — CID 87538332

About N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide

N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 87538332) has the molecular formula C23H21ClF4N6O2S and a molecular weight of 556.97 g/mol. Its IUPAC name is N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide
• PubChem CID: 87538332
• Molecular Formula: C23H21ClF4N6O2S
• Molecular Weight: 556.97 g/mol
• Exact Mass: 556.11
• IUPAC Name: N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide
• SMILES: CN(C(=O)C(F)(F)F)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1
• InChI: InChI=1S/C23H21ClF4N6O2S/c1-32(21(36)23(26,27)28)15-11-14(30-18(12-15)31-22-29-5-10-37-22)13-33-6-8-34(9-7-33)20(35)16-3-2-4-17(24)19(16)25/h2-5,10-12H,6-9,13H2,1H3,(H,29,30,31)
• InChIKey: JIPJIWYPTJXHIN-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide (CID 87538332) is N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide.

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

The canonical SMILES for N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1.

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

The InChIKey is JIPJIWYPTJXHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N6O2S/c1-32(21(36)23(26,27)28)15-11-14(30-18(12-15)31-22-29-5-10-37-22)13-33-6-8-34(9-7-33)20(35)16-3-2-4-17(24)19(16)25/h2-5,10-12H,6-9,13H2,1H3,(H,29,30,31).

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

N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 556.97 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 87538332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).