1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine

C20H17F3N4O3 — CID 20763822

IUPAC1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine
SMILESC=C(C#Cc1cccc(OC(F)(F)F)c1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H17F3N4O3/c1-15(7-8-16-4-2-5-17(14-16)30-20(21,22)23)25-10-12-26(13-11-25)19-18(27(28)29)6-3-9-24-19/h2-6,9,14H,1,10-13H2
InChIKeyBCPBQJJMACJHPZ-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.58
Rot. Bonds4

About 1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine

1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine (PubChem CID 20763822) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine.

Molecular Properties

Compound Name1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine
PubChem CID20763822
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine
SMILESC=C(C#Cc1cccc(OC(F)(F)F)c1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H17F3N4O3/c1-15(7-8-16-4-2-5-17(14-16)30-20(21,22)23)25-10-12-26(13-11-25)19-18(27(28)29)6-3-9-24-19/h2-6,9,14H,1,10-13H2
InChIKeyBCPBQJJMACJHPZ-UHFFFAOYSA-N
XLogP3.58
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine?
The IUPAC name of 1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine (CID 20763822) is 1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine.
What is the SMILES notation for 1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine?
The canonical SMILES for 1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine is C=C(C#Cc1cccc(OC(F)(F)F)c1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine?
The InChIKey is BCPBQJJMACJHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-15(7-8-16-4-2-5-17(14-16)30-20(21,22)23)25-10-12-26(13-11-25)19-18(27(28)29)6-3-9-24-19/h2-6,9,14H,1,10-13H2.
What are the key properties of 1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine?
1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine has a molecular weight of 418.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine is sourced from PubChem (CID 20763822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).