methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene

C32H45F6N3O2 — CID 143258765

IUPACmethyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene
SMILESC=C/C(=C\CC)C(F)(F)F.CCN(CC1CCCC1)c1nc2c(cc1CN(C/C=C/CC(F)(F)F)C(=O)OC)CCCC2
InChIInChI=1S/C25H36F3N3O2.C7H9F3/c1-3-30(17-19-10-4-5-11-19)23-21(16-20-12-6-7-13-22(20)29-23)18-31(24(32)33-2)15-9-8-14-25(26,27)28;1-3-5-6(4-2)7(8,9)10/h8-9,16,19H,3-7,10-15,17-18H2,1-2H3;4-5H,2-3H2,1H3/b9-8+;6-5+
InChIKeyMAXZAHLMLNINHW-YXSOEVJVSA-N
MW617.72 g/mol
LogP9.12
Rot. Bonds11

About methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene

methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene (PubChem CID 143258765) has the molecular formula C32H45F6N3O2 and a molecular weight of 617.72 g/mol. Its IUPAC name is methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene.

Molecular Properties

Compound Namemethyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene
PubChem CID143258765
Molecular FormulaC32H45F6N3O2
Molecular Weight617.72 g/mol
Exact Mass617.34
IUPAC Namemethyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene
SMILESC=C/C(=C\CC)C(F)(F)F.CCN(CC1CCCC1)c1nc2c(cc1CN(C/C=C/CC(F)(F)F)C(=O)OC)CCCC2
InChIInChI=1S/C25H36F3N3O2.C7H9F3/c1-3-30(17-19-10-4-5-11-19)23-21(16-20-12-6-7-13-22(20)29-23)18-31(24(32)33-2)15-9-8-14-25(26,27)28;1-3-5-6(4-2)7(8,9)10/h8-9,16,19H,3-7,10-15,17-18H2,1-2H3;4-5H,2-3H2,1H3/b9-8+;6-5+
InChIKeyMAXZAHLMLNINHW-YXSOEVJVSA-N
XLogP9.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene?
The IUPAC name of methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene (CID 143258765) is methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene.
What is the SMILES notation for methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene?
The canonical SMILES for methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene is C=C/C(=C\CC)C(F)(F)F.CCN(CC1CCCC1)c1nc2c(cc1CN(C/C=C/CC(F)(F)F)C(=O)OC)CCCC2.
What is the InChIKey of methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene?
The InChIKey is MAXZAHLMLNINHW-YXSOEVJVSA-N. The full InChI is InChI=1S/C25H36F3N3O2.C7H9F3/c1-3-30(17-19-10-4-5-11-19)23-21(16-20-12-6-7-13-22(20)29-23)18-31(24(32)33-2)15-9-8-14-25(26,27)28;1-3-5-6(4-2)7(8,9)10/h8-9,16,19H,3-7,10-15,17-18H2,1-2H3;4-5H,2-3H2,1H3/b9-8+;6-5+.
What are the key properties of methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene?
methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene has a molecular weight of 617.72 g/mol, XLogP of 9.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate;(3E)-3-(trifluoromethyl)hexa-1,3-diene is sourced from PubChem (CID 143258765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).