tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate

C27H29ClF3N5O3 — CID 171779491

About tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 171779491) has the molecular formula C27H29ClF3N5O3 and a molecular weight of 564.01 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 171779491
• Molecular Formula: C27H29ClF3N5O3
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.19
• IUPAC Name: tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(C(F)(F)F)c4cc(NC(=O)CCl)ccc4n3)cc2)CC1
• InChI: InChI=1S/C27H29ClF3N5O3/c1-26(2,3)39-25(38)36-12-10-35(11-13-36)19-7-4-17(5-8-19)32-23-15-21(27(29,30)31)20-14-18(33-24(37)16-28)6-9-22(20)34-23/h4-9,14-15H,10-13,16H2,1-3H3,(H,32,34)(H,33,37)
• InChIKey: QQRKMDRLWNBLGV-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 171779491) is tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(C(F)(F)F)c4cc(NC(=O)CCl)ccc4n3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is QQRKMDRLWNBLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N5O3/c1-26(2,3)39-25(38)36-12-10-35(11-13-36)19-7-4-17(5-8-19)32-23-15-21(27(29,30)31)20-14-18(33-24(37)16-28)6-9-22(20)34-23/h4-9,14-15H,10-13,16H2,1-3H3,(H,32,34)(H,33,37).

What are the key properties of tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 564.01 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171779491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).