4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide

C17H21FN4O2 — CID 71066439

IUPAC4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide
SMILESCO[C@H](c1ccc(C2=CCC(C(N)=O)CC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C17H21FN4O2/c1-24-16(15(10-18)21-22-20)13-6-2-11(3-7-13)12-4-8-14(9-5-12)17(19)23/h2-4,6-7,14-16H,5,8-10H2,1H3,(H2,19,23)/t14?,15-,16-/m1/s1
InChIKeyXNXRABDYMWCVJK-ANGDWKNPSA-N
MW332.38 g/mol
LogP3.69
Rot. Bonds7

About 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide

4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide (PubChem CID 71066439) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide
PubChem CID71066439
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide
SMILESCO[C@H](c1ccc(C2=CCC(C(N)=O)CC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C17H21FN4O2/c1-24-16(15(10-18)21-22-20)13-6-2-11(3-7-13)12-4-8-14(9-5-12)17(19)23/h2-4,6-7,14-16H,5,8-10H2,1H3,(H2,19,23)/t14?,15-,16-/m1/s1
InChIKeyXNXRABDYMWCVJK-ANGDWKNPSA-N
XLogP3.69
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide (CID 71066439) is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide is CO[C@H](c1ccc(C2=CCC(C(N)=O)CC2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is XNXRABDYMWCVJK-ANGDWKNPSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-24-16(15(10-18)21-22-20)13-6-2-11(3-7-13)12-4-8-14(9-5-12)17(19)23/h2-4,6-7,14-16H,5,8-10H2,1H3,(H2,19,23)/t14?,15-,16-/m1/s1.
What are the key properties of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide?
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71066439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).