(1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide

C16H24F2N2O3 — CID 99831304

IUPAC(1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
SMILESCCN(CC(F)F)C(=O)[C@H]1CC=CC[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C16H24F2N2O3/c1-2-19(11-14(17)18)15(21)12-5-3-4-6-13(12)16(22)20-7-9-23-10-8-20/h3-4,12-14H,2,5-11H2,1H3/t12-,13+/m0/s1
InChIKeyLJQPJGVIRICJRW-QWHCGFSZSA-N
MW330.38 g/mol
LogP1.54
Rot. Bonds5

About (1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide

(1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide (PubChem CID 99831304) has the molecular formula C16H24F2N2O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
PubChem CID99831304
Molecular FormulaC16H24F2N2O3
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name(1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
SMILESCCN(CC(F)F)C(=O)[C@H]1CC=CC[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C16H24F2N2O3/c1-2-19(11-14(17)18)15(21)12-5-3-4-6-13(12)16(22)20-7-9-23-10-8-20/h3-4,12-14H,2,5-11H2,1H3/t12-,13+/m0/s1
InChIKeyLJQPJGVIRICJRW-QWHCGFSZSA-N
XLogP1.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide (CID 99831304) is (1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide is CCN(CC(F)F)C(=O)[C@H]1CC=CC[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of (1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is LJQPJGVIRICJRW-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H24F2N2O3/c1-2-19(11-14(17)18)15(21)12-5-3-4-6-13(12)16(22)20-7-9-23-10-8-20/h3-4,12-14H,2,5-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide?
(1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 330.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-N-(2,2-difluoroethyl)-N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 99831304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).