benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate

C29H32ClF3N4O3 — CID 167099287

About benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate

benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate (PubChem CID 167099287) has the molecular formula C29H32ClF3N4O3 and a molecular weight of 577.05 g/mol. Its IUPAC name is benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate
• PubChem CID: 167099287
• Molecular Formula: C29H32ClF3N4O3
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.21
• IUPAC Name: benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate
• SMILES: CN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)CCCNC(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C29H32ClF3N4O3/c1-37(25-17-26(29(31,32)33)36-24-14-9-20(30)16-23(24)25)22-12-10-21(11-13-22)35-27(38)8-5-15-34-28(39)40-18-19-6-3-2-4-7-19/h2-4,6-7,9,14,16-17,21-22H,5,8,10-13,15,18H2,1H3,(H,34,39)(H,35,38)
• InChIKey: JSMZIUHXVPECPC-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate?

The IUPAC name of benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate (CID 167099287) is benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate?

The canonical SMILES for benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate is CN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)CCCNC(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate?

The InChIKey is JSMZIUHXVPECPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N4O3/c1-37(25-17-26(29(31,32)33)36-24-14-9-20(30)16-23(24)25)22-12-10-21(11-13-22)35-27(38)8-5-15-34-28(39)40-18-19-6-3-2-4-7-19/h2-4,6-7,9,14,16-17,21-22H,5,8,10-13,15,18H2,1H3,(H,34,39)(H,35,38).

What are the key properties of benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate?

benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate has a molecular weight of 577.05 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 167099287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).