(2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide

C16H18ClFN2O2 — CID 153398038

IUPAC(2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide
SMILESCCn1cc(NC(=O)C2C/C(=C/F)CC/C2=C\Cl)ccc1=O
InChIInChI=1S/C16H18ClFN2O2/c1-2-20-10-13(5-6-15(20)21)19-16(22)14-7-11(9-18)3-4-12(14)8-17/h5-6,8-10,14H,2-4,7H2,1H3,(H,19,22)/b11-9+,12-8+
InChIKeyUPVALNIXUOXROC-FYDMFQIUSA-N
MW324.78 g/mol
LogP3.58
Rot. Bonds3

About (2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide

(2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide (PubChem CID 153398038) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is (2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide
PubChem CID153398038
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Name(2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide
SMILESCCn1cc(NC(=O)C2C/C(=C/F)CC/C2=C\Cl)ccc1=O
InChIInChI=1S/C16H18ClFN2O2/c1-2-20-10-13(5-6-15(20)21)19-16(22)14-7-11(9-18)3-4-12(14)8-17/h5-6,8-10,14H,2-4,7H2,1H3,(H,19,22)/b11-9+,12-8+
InChIKeyUPVALNIXUOXROC-FYDMFQIUSA-N
XLogP3.58
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide?
The IUPAC name of (2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide (CID 153398038) is (2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide.
What is the SMILES notation for (2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide?
The canonical SMILES for (2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide is CCn1cc(NC(=O)C2C/C(=C/F)CC/C2=C\Cl)ccc1=O.
What is the InChIKey of (2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide?
The InChIKey is UPVALNIXUOXROC-FYDMFQIUSA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c1-2-20-10-13(5-6-15(20)21)19-16(22)14-7-11(9-18)3-4-12(14)8-17/h5-6,8-10,14H,2-4,7H2,1H3,(H,19,22)/b11-9+,12-8+.
What are the key properties of (2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide?
(2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide has a molecular weight of 324.78 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-(chloromethylidene)-N-(1-ethyl-6-oxo-3-pyridinyl)-5-(fluoromethylidene)cyclohexane-1-carboxamide is sourced from PubChem (CID 153398038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).