(2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide

C29H22ClFN6O3 — CID 130210430

IUPAC(2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
InChIInChI=1S/C29H22ClFN6O3/c1-18(38)20-4-10-24(11-5-20)33-29(39)26(14-19-2-8-23(31)9-3-19)28-12-6-21(16-37(28)40)25-15-22(30)7-13-27(25)36-17-32-34-35-36/h2-13,15-17,26H,14H2,1H3,(H,33,39)/t26-/m0/s1
InChIKeyGTPLONOKDCNZJV-SANMLTNESA-N
MW556.99 g/mol
LogP4.92
Rot. Bonds8

About (2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide

(2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide (PubChem CID 130210430) has the molecular formula C29H22ClFN6O3 and a molecular weight of 556.99 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide
PubChem CID130210430
Molecular FormulaC29H22ClFN6O3
Molecular Weight556.99 g/mol
Exact Mass556.14
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
InChIInChI=1S/C29H22ClFN6O3/c1-18(38)20-4-10-24(11-5-20)33-29(39)26(14-19-2-8-23(31)9-3-19)28-12-6-21(16-37(28)40)25-15-22(30)7-13-27(25)36-17-32-34-35-36/h2-13,15-17,26H,14H2,1H3,(H,33,39)/t26-/m0/s1
InChIKeyGTPLONOKDCNZJV-SANMLTNESA-N
XLogP4.92
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.99
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide (CID 130210430) is (2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide is CC(=O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide?
The InChIKey is GTPLONOKDCNZJV-SANMLTNESA-N. The full InChI is InChI=1S/C29H22ClFN6O3/c1-18(38)20-4-10-24(11-5-20)33-29(39)26(14-19-2-8-23(31)9-3-19)28-12-6-21(16-37(28)40)25-15-22(30)7-13-27(25)36-17-32-34-35-36/h2-13,15-17,26H,14H2,1H3,(H,33,39)/t26-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide?
(2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide has a molecular weight of 556.99 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 130210430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).