methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate

C14H16ClFN2O3 — CID 20872640

IUPACmethyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cc(F)cnc2Cl)CC1
InChIInChI=1S/C14H16ClFN2O3/c1-21-14(20)8-2-4-10(5-3-8)18-13(19)11-6-9(16)7-17-12(11)15/h6-8,10H,2-5H2,1H3,(H,18,19)
InChIKeyQIZNUUDKLPINCD-UHFFFAOYSA-N
MW314.74 g/mol
LogP2.34
Rot. Bonds3

About methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate

methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 20872640) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID20872640
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Namemethyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cc(F)cnc2Cl)CC1
InChIInChI=1S/C14H16ClFN2O3/c1-21-14(20)8-2-4-10(5-3-8)18-13(19)11-6-9(16)7-17-12(11)15/h6-8,10H,2-5H2,1H3,(H,18,19)
InChIKeyQIZNUUDKLPINCD-UHFFFAOYSA-N
XLogP2.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate (CID 20872640) is methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2cc(F)cnc2Cl)CC1.
What is the InChIKey of methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is QIZNUUDKLPINCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-21-14(20)8-2-4-10(5-3-8)18-13(19)11-6-9(16)7-17-12(11)15/h6-8,10H,2-5H2,1H3,(H,18,19).
What are the key properties of methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 314.74 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 20872640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).