N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide

C29H26ClFN2O2 — CID 158236548

IUPACN-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)CCCCc1cccnc1)c1ccc2cc(F)ccc2c1
InChIInChI=1S/C29H26ClFN2O2/c30-25-12-7-20(8-13-25)16-27(28(34)6-2-1-4-21-5-3-15-32-19-21)33-29(35)24-10-9-23-18-26(31)14-11-22(23)17-24/h3,5,7-15,17-19,27H,1-2,4,6,16H2,(H,33,35)/t27-/m0/s1
InChIKeyGFAMIALCWWKRRY-MHZLTWQESA-N
MW488.99 g/mol
LogP6.35
Rot. Bonds10

About N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide (PubChem CID 158236548) has the molecular formula C29H26ClFN2O2 and a molecular weight of 488.99 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide
PubChem CID158236548
Molecular FormulaC29H26ClFN2O2
Molecular Weight488.99 g/mol
Exact Mass488.17
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)CCCCc1cccnc1)c1ccc2cc(F)ccc2c1
InChIInChI=1S/C29H26ClFN2O2/c30-25-12-7-20(8-13-25)16-27(28(34)6-2-1-4-21-5-3-15-32-19-21)33-29(35)24-10-9-23-18-26(31)14-11-22(23)17-24/h3,5,7-15,17-19,27H,1-2,4,6,16H2,(H,33,35)/t27-/m0/s1
InChIKeyGFAMIALCWWKRRY-MHZLTWQESA-N
XLogP6.35
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide (CID 158236548) is N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide is O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)CCCCc1cccnc1)c1ccc2cc(F)ccc2c1.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide?
The InChIKey is GFAMIALCWWKRRY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H26ClFN2O2/c30-25-12-7-20(8-13-25)16-27(28(34)6-2-1-4-21-5-3-15-32-19-21)33-29(35)24-10-9-23-18-26(31)14-11-22(23)17-24/h3,5,7-15,17-19,27H,1-2,4,6,16H2,(H,33,35)/t27-/m0/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide?
N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide has a molecular weight of 488.99 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-3-oxo-7-pyridin-3-ylheptan-2-yl]-6-fluoronaphthalene-2-carboxamide is sourced from PubChem (CID 158236548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).