N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide

C16H26F3N3O — CID 86800454

IUPACN-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
SMILESCCN(CC1CCN(C(=O)NC2C=CCCC2)C1)CC(F)(F)F
InChIInChI=1S/C16H26F3N3O/c1-2-21(12-16(17,18)19)10-13-8-9-22(11-13)15(23)20-14-6-4-3-5-7-14/h4,6,13-14H,2-3,5,7-12H2,1H3,(H,20,23)
InChIKeyDBEPTORWJYCKFS-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.01
Rot. Bonds5

About N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide

N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide (PubChem CID 86800454) has the molecular formula C16H26F3N3O and a molecular weight of 333.40 g/mol. Its IUPAC name is N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
PubChem CID86800454
Molecular FormulaC16H26F3N3O
Molecular Weight333.40 g/mol
Exact Mass333.20
IUPAC NameN-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
SMILESCCN(CC1CCN(C(=O)NC2C=CCCC2)C1)CC(F)(F)F
InChIInChI=1S/C16H26F3N3O/c1-2-21(12-16(17,18)19)10-13-8-9-22(11-13)15(23)20-14-6-4-3-5-7-14/h4,6,13-14H,2-3,5,7-12H2,1H3,(H,20,23)
InChIKeyDBEPTORWJYCKFS-UHFFFAOYSA-N
XLogP3.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide (CID 86800454) is N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide is CCN(CC1CCN(C(=O)NC2C=CCCC2)C1)CC(F)(F)F.
What is the InChIKey of N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
The InChIKey is DBEPTORWJYCKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3O/c1-2-21(12-16(17,18)19)10-13-8-9-22(11-13)15(23)20-14-6-4-3-5-7-14/h4,6,13-14H,2-3,5,7-12H2,1H3,(H,20,23).
What are the key properties of N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide has a molecular weight of 333.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 86800454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).