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

C16H26F3N3O — CID 129374045

IUPAC(3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
SMILESCCN(C[C@@H]1CCN(C(=O)N[C@H]2C=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)/t13-,14-/m0/s1
InChIKeyDBEPTORWJYCKFS-KBPBESRZSA-N
MW333.40 g/mol
LogP3.01
Rot. Bonds5

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

(3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide (PubChem CID 129374045) has the molecular formula C16H26F3N3O and a molecular weight of 333.40 g/mol. Its IUPAC name is (3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
PubChem CID129374045
Molecular FormulaC16H26F3N3O
Molecular Weight333.40 g/mol
Exact Mass333.20
IUPAC Name(3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
SMILESCCN(C[C@@H]1CCN(C(=O)N[C@H]2C=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)/t13-,14-/m0/s1
InChIKeyDBEPTORWJYCKFS-KBPBESRZSA-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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Related Compounds

1-Ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
CID 123185972
N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
CID 163284782
N-cyclohex-2-en-1-ylpyrrolidine-1-carboxamide
CID 12274570
1-[2-(Cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 60606549
N-cyclohex-2-en-1-yl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 86800454
1-Cyclohex-2-en-1-yl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 86817533
1-[(1R)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 99827641
1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 99827642
(3S)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 99856345
(3R)-N-[(1S)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 99856346
(3R)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 129374046
(1R,4S)-N,N-diethyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 132822072

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide (CID 129374045) is (3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide is CCN(C[C@@H]1CCN(C(=O)N[C@H]2C=CCCC2)C1)CC(F)(F)F.
What is the InChIKey of (3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
The InChIKey is DBEPTORWJYCKFS-KBPBESRZSA-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-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide?
(3S)-N-[(1R)-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 (3S)-N-[(1R)-cyclohex-2-en-1-yl]-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 129374045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).