N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide

C23H30FN5O2 — CID 162655376

IUPACN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CN(C)C)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C23H30FN5O2/c1-4-18(30)8-6-5-7-9-19(26-21(31)15-29(2)3)22-20(14-25)27-23(28-22)16-10-12-17(24)13-11-16/h10-13,19H,4-9,15H2,1-3H3,(H,26,31)(H,27,28)/t19-/m0/s1
InChIKeyDRULCKOENDKQCY-IBGZPJMESA-N
MW427.52 g/mol
LogP3.74
Rot. Bonds12

About N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide

N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide (PubChem CID 162655376) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide
PubChem CID162655376
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC NameN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CN(C)C)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C23H30FN5O2/c1-4-18(30)8-6-5-7-9-19(26-21(31)15-29(2)3)22-20(14-25)27-23(28-22)16-10-12-17(24)13-11-16/h10-13,19H,4-9,15H2,1-3H3,(H,26,31)(H,27,28)/t19-/m0/s1
InChIKeyDRULCKOENDKQCY-IBGZPJMESA-N
XLogP3.74
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide (CID 162655376) is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide is CCC(=O)CCCCC[C@H](NC(=O)CN(C)C)c1[nH]c(-c2ccc(F)cc2)nc1C#N.
What is the InChIKey of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide?
The InChIKey is DRULCKOENDKQCY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-4-18(30)8-6-5-7-9-19(26-21(31)15-29(2)3)22-20(14-25)27-23(28-22)16-10-12-17(24)13-11-16/h10-13,19H,4-9,15H2,1-3H3,(H,26,31)(H,27,28)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide?
N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide has a molecular weight of 427.52 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 162655376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).