2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate

C23H26ClF3N6O4 — CID 10482483

About 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate

2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate (PubChem CID 10482483) has the molecular formula C23H26ClF3N6O4 and a molecular weight of 542.95 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate
• PubChem CID: 10482483
• Molecular Formula: C23H26ClF3N6O4
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.17
• IUPAC Name: 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate
• SMILES: Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)OCC(F)(F)F)C3=O)CC2)c2ccc(Cl)cc2n1
• InChI: InChI=1S/C23H26ClF3N6O4/c24-14-4-5-15-17(11-14)29-19(28)12-18(15)31-7-9-32(10-8-31)21(35)30-16-3-1-2-6-33(20(16)34)22(36)37-13-23(25,26)27/h4-5,11-12,16H,1-3,6-10,13H2,(H2,28,29)(H,30,35)/t16-/m0/s1
• InChIKey: MDPZGSULCZDEOX-INIZCTEOSA-N
• XLogP: 3.38
• TPSA: 121.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate (CID 10482483) is 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate is Nc1cc(N2CCN(C(=O)N[C@H]3CCCCN(C(=O)OCC(F)(F)F)C3=O)CC2)c2ccc(Cl)cc2n1.

What is the InChIKey of 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate?

The InChIKey is MDPZGSULCZDEOX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26ClF3N6O4/c24-14-4-5-15-17(11-14)29-19(28)12-18(15)31-7-9-32(10-8-31)21(35)30-16-3-1-2-6-33(20(16)34)22(36)37-13-23(25,26)27/h4-5,11-12,16H,1-3,6-10,13H2,(H2,28,29)(H,30,35)/t16-/m0/s1.

What are the key properties of 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate?

2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate has a molecular weight of 542.95 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate is sourced from PubChem (CID 10482483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).