N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide

C14H14FN5O — CID 163762053

IUPACN-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide
SMILES[H]/N=C/C[C@H](NC(=O)n1ccnc1)C1=CC(C#N)=CC(F)C1
InChIInChI=1S/C14H14FN5O/c15-12-6-10(8-17)5-11(7-12)13(1-2-16)19-14(21)20-4-3-18-9-20/h2-6,9,12-13,16H,1,7H2,(H,19,21)/b16-2+/t12?,13-/m0/s1
InChIKeyLYZWDDNYYADMRL-KRLKWOHESA-N
MW287.30 g/mol
LogP1.97
Rot. Bonds4

About N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide

N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide (PubChem CID 163762053) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide
PubChem CID163762053
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC NameN-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide
SMILES[H]/N=C/C[C@H](NC(=O)n1ccnc1)C1=CC(C#N)=CC(F)C1
InChIInChI=1S/C14H14FN5O/c15-12-6-10(8-17)5-11(7-12)13(1-2-16)19-14(21)20-4-3-18-9-20/h2-6,9,12-13,16H,1,7H2,(H,19,21)/b16-2+/t12?,13-/m0/s1
InChIKeyLYZWDDNYYADMRL-KRLKWOHESA-N
XLogP1.97
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide (CID 163762053) is N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide is [H]/N=C/C[C@H](NC(=O)n1ccnc1)C1=CC(C#N)=CC(F)C1.
What is the InChIKey of N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide?
The InChIKey is LYZWDDNYYADMRL-KRLKWOHESA-N. The full InChI is InChI=1S/C14H14FN5O/c15-12-6-10(8-17)5-11(7-12)13(1-2-16)19-14(21)20-4-3-18-9-20/h2-6,9,12-13,16H,1,7H2,(H,19,21)/b16-2+/t12?,13-/m0/s1.
What are the key properties of N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide?
N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide has a molecular weight of 287.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-cyano-5-fluorocyclohexa-1,3-dien-1-yl)-3-iminopropyl]imidazole-1-carboxamide is sourced from PubChem (CID 163762053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).