[5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone

C16H19F3N4O4 — CID 163671024

IUPAC[5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESC=C(Nc1cc([N+](=O)[O-])c(C(=O)N2CCN(C)CC2)cc1OC)C(F)(F)F
InChIInChI=1S/C16H19F3N4O4/c1-10(16(17,18)19)20-12-9-13(23(25)26)11(8-14(12)27-3)15(24)22-6-4-21(2)5-7-22/h8-9,20H,1,4-7H2,2-3H3
InChIKeyJCNKBZVXMSEYMY-UHFFFAOYSA-N
MW388.35 g/mol
LogP2.48
Rot. Bonds5

About [5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone

[5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 163671024) has the molecular formula C16H19F3N4O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is [5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID163671024
Molecular FormulaC16H19F3N4O4
Molecular Weight388.35 g/mol
Exact Mass388.14
IUPAC Name[5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESC=C(Nc1cc([N+](=O)[O-])c(C(=O)N2CCN(C)CC2)cc1OC)C(F)(F)F
InChIInChI=1S/C16H19F3N4O4/c1-10(16(17,18)19)20-12-9-13(23(25)26)11(8-14(12)27-3)15(24)22-6-4-21(2)5-7-22/h8-9,20H,1,4-7H2,2-3H3
InChIKeyJCNKBZVXMSEYMY-UHFFFAOYSA-N
XLogP2.48
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 163671024) is [5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone is C=C(Nc1cc([N+](=O)[O-])c(C(=O)N2CCN(C)CC2)cc1OC)C(F)(F)F.
What is the InChIKey of [5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JCNKBZVXMSEYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O4/c1-10(16(17,18)19)20-12-9-13(23(25)26)11(8-14(12)27-3)15(24)22-6-4-21(2)5-7-22/h8-9,20H,1,4-7H2,2-3H3.
What are the key properties of [5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone?
[5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 388.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 163671024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).