cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide

C14H19ClN2O2 — CID 166024239

IUPACcis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide
SMILESCCn1cc(NC(=O)[C@@H]2CCC[C@H](Cl)C2)ccc1=O
InChIInChI=1S/C14H19ClN2O2/c1-2-17-9-12(6-7-13(17)18)16-14(19)10-4-3-5-11(15)8-10/h6-7,9-11H,2-5,8H2,1H3,(H,16,19)/t10-,11+/m1/s1
InChIKeyPPVQTXUOLKDVOO-MNOVXSKESA-N
MW282.77 g/mol
LogP2.60
Rot. Bonds3

About cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide

cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide (PubChem CID 166024239) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide
PubChem CID166024239
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namecis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide
SMILESCCn1cc(NC(=O)[C@@H]2CCC[C@H](Cl)C2)ccc1=O
InChIInChI=1S/C14H19ClN2O2/c1-2-17-9-12(6-7-13(17)18)16-14(19)10-4-3-5-11(15)8-10/h6-7,9-11H,2-5,8H2,1H3,(H,16,19)/t10-,11+/m1/s1
InChIKeyPPVQTXUOLKDVOO-MNOVXSKESA-N
XLogP2.60
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide (CID 166024239) is cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide is CCn1cc(NC(=O)[C@@H]2CCC[C@H](Cl)C2)ccc1=O.
What is the InChIKey of cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide?
The InChIKey is PPVQTXUOLKDVOO-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-2-17-9-12(6-7-13(17)18)16-14(19)10-4-3-5-11(15)8-10/h6-7,9-11H,2-5,8H2,1H3,(H,16,19)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide?
cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide has a molecular weight of 282.77 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 166024239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).