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

C16H26F3N3O — CID 99856345

IUPAC(3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
SMILESCCN(C[C@@H]1CCN(C1)C(=O)N[C@H]2CCCC=C2)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)/t13-,14+/m0/s1
InChIKeyDBEPTORWJYCKFS-UONOGXRCSA-N
MW333.39 g/mol
LogP2.90
Rot. Bonds5

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

(3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide (PubChem CID 99856345) has the molecular formula C16H26F3N3O and a molecular weight of 333.39 g/mol. Its IUPAC name is (3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
PubChem CID99856345
Molecular FormulaC16H26F3N3O
Molecular Weight333.39 g/mol
Exact Mass333.20
IUPAC Name(3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
SMILESCCN(C[C@@H]1CCN(C1)C(=O)N[C@H]2CCCC=C2)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)/t13-,14+/m0/s1
InChIKeyDBEPTORWJYCKFS-UONOGXRCSA-N
XLogP2.90
TPSA35.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity425

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide (CID 99856345) is (3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide is CCN(C[C@@H]1CCN(C1)C(=O)N[C@H]2CCCC=C2)CC(F)(F)F.
What is the InChIKey of (3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
The InChIKey is DBEPTORWJYCKFS-UONOGXRCSA-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)/t13-,14+/m0/s1.
What are the key properties of (3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
(3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99856345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).