tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate

C29H30F6N2O2 — CID 130282196

About tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate

tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate (PubChem CID 130282196) has the molecular formula C29H30F6N2O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate
• PubChem CID: 130282196
• Molecular Formula: C29H30F6N2O2
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.22
• IUPAC Name: tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate
• SMILES: CCCC#Cc1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C)C=CCC2
• InChI: InChI=1S/C29H30F6N2O2/c1-5-6-7-11-25-21(15-20-10-8-9-12-24(20)36-25)18-37(26(38)39-27(2,3)4)17-19-13-22(28(30,31)32)16-23(14-19)29(33,34)35/h8,10,13-16H,5-6,9,12,17-18H2,1-4H3
• InChIKey: QCDUUSYOZXGGQB-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate?

The IUPAC name of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate (CID 130282196) is tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate is CCCC#Cc1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C)C=CCC2.

What is the InChIKey of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate?

The InChIKey is QCDUUSYOZXGGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N2O2/c1-5-6-7-11-25-21(15-20-10-8-9-12-24(20)36-25)18-37(26(38)39-27(2,3)4)17-19-13-22(28(30,31)32)16-23(14-19)29(33,34)35/h8,10,13-16H,5-6,9,12,17-18H2,1-4H3.

What are the key properties of tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate?

tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate has a molecular weight of 552.56 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-pent-1-ynyl-7,8-dihydroquinolin-3-yl)methyl]carbamate is sourced from PubChem (CID 130282196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).