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

C22H19ClF4N6O2S — CID 87538068

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

N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoroacetamide (PubChem CID 87538068) has the molecular formula C22H19ClF4N6O2S and a molecular weight of 542.95 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-trifluoroacetamide.

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-trifluoroacetamide
• PubChem CID: 87538068
• Molecular Formula: C22H19ClF4N6O2S
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.09
• IUPAC Name: N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoroacetamide
• SMILES: O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(NC(=O)C(F)(F)F)cc(Nc3nccs3)n2)CC1
• InChI: InChI=1S/C22H19ClF4N6O2S/c23-16-3-1-2-15(18(16)24)19(34)33-7-5-32(6-8-33)12-14-10-13(30-20(35)22(25,26)27)11-17(29-14)31-21-28-4-9-36-21/h1-4,9-11H,5-8,12H2,(H2,28,29,30,31,35)
• InChIKey: KVXCALPOFVEVOB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
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-trifluoroacetamide?

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-trifluoroacetamide (CID 87538068) is N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoroacetamide.

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-trifluoroacetamide?

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-trifluoroacetamide is O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(NC(=O)C(F)(F)F)cc(Nc3nccs3)n2)CC1.

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-trifluoroacetamide?

The InChIKey is KVXCALPOFVEVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N6O2S/c23-16-3-1-2-15(18(16)24)19(34)33-7-5-32(6-8-33)12-14-10-13(30-20(35)22(25,26)27)11-17(29-14)31-21-28-4-9-36-21/h1-4,9-11H,5-8,12H2,(H2,28,29,30,31,35).

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-trifluoroacetamide?

N-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2,2,2-trifluoroacetamide has a molecular weight of 542.95 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 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-trifluoroacetamide is sourced from PubChem (CID 87538068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).