4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide

C22H20ClFN2O2 — CID 123348184

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide
SMILESO=C(NC1CCCOC1)c1cc(Cc2ccc(Cl)nc2)c2ccccc2c1F
InChIInChI=1S/C22H20ClFN2O2/c23-20-8-7-14(12-25-20)10-15-11-19(21(24)18-6-2-1-5-17(15)18)22(27)26-16-4-3-9-28-13-16/h1-2,5-8,11-12,16H,3-4,9-10,13H2,(H,26,27)
InChIKeyIJJORQNJSHIYKK-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.53
Rot. Bonds4

About 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide

4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide (PubChem CID 123348184) has the molecular formula C22H20ClFN2O2 and a molecular weight of 398.87 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide
PubChem CID123348184
Molecular FormulaC22H20ClFN2O2
Molecular Weight398.87 g/mol
Exact Mass398.12
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide
SMILESO=C(NC1CCCOC1)c1cc(Cc2ccc(Cl)nc2)c2ccccc2c1F
InChIInChI=1S/C22H20ClFN2O2/c23-20-8-7-14(12-25-20)10-15-11-19(21(24)18-6-2-1-5-17(15)18)22(27)26-16-4-3-9-28-13-16/h1-2,5-8,11-12,16H,3-4,9-10,13H2,(H,26,27)
InChIKeyIJJORQNJSHIYKK-UHFFFAOYSA-N
XLogP4.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-chloro-3-pyridinyl)methyl]-N-cyclohexyl-1-methoxynaphthalene-2-carboxamide
CID 88874061
1-fluoro-N-(2-hydroxycyclohexyl)-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 122668773
1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide
CID 118266817
4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-heptan-2-ylnaphthalene-2-carboxamide
CID 144891463
4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide
CID 130441262
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 161242138
2-chloro-N-(oxan-3-yl)furan-3-carboxamide
CID 130173637
methyl 4-[(6-chloro-3-pyridinyl)methyl]-1-methoxynaphthalene-2-carboxylate
CID 86677537
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide
CID 53307897
2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 137404581
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
2-[(2,4-dichlorophenyl)methoxy]-N-(oxan-3-yl)benzamide
CID 56558388

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide (CID 123348184) is 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide is O=C(NC1CCCOC1)c1cc(Cc2ccc(Cl)nc2)c2ccccc2c1F.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide?
The InChIKey is IJJORQNJSHIYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2/c23-20-8-7-14(12-25-20)10-15-11-19(21(24)18-6-2-1-5-17(15)18)22(27)26-16-4-3-9-28-13-16/h1-2,5-8,11-12,16H,3-4,9-10,13H2,(H,26,27).
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide?
4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-(oxan-3-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 123348184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).