tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate

C24H28F3N3O3 — CID 169199613

IUPACtert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C24H28F3N3O3/c1-23(2,3)33-22(32)29-12-11-28-21(31)17-13-16-5-4-6-19(20(16)30-14-17)15-7-9-18(10-8-15)24(25,26)27/h4-7,13-14,18H,8-12H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyNKTXKLNTSAITCZ-UHFFFAOYSA-N
MW463.50 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate (PubChem CID 169199613) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate
PubChem CID169199613
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Nametert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C24H28F3N3O3/c1-23(2,3)33-22(32)29-12-11-28-21(31)17-13-16-5-4-6-19(20(16)30-14-17)15-7-9-18(10-8-15)24(25,26)27/h4-7,13-14,18H,8-12H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyNKTXKLNTSAITCZ-UHFFFAOYSA-N
XLogP5.24
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate (CID 169199613) is tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1.
What is the InChIKey of tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate?
The InChIKey is NKTXKLNTSAITCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-23(2,3)33-22(32)29-12-11-28-21(31)17-13-16-5-4-6-19(20(16)30-14-17)15-7-9-18(10-8-15)24(25,26)27/h4-7,13-14,18H,8-12H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 463.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 169199613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).