1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one

C19H15F3N4O4 — CID 142827413

IUPAC1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one
SMILESO=C(C#Cc1cccc(OC(F)(F)F)c1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)30-15-4-1-3-14(13-15)6-7-17(27)24-9-11-25(12-10-24)18-16(26(28)29)5-2-8-23-18/h1-5,8,13H,9-12H2
InChIKeyOJKLVCVCUHMLDK-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.59
Rot. Bonds3

About 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one

1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one (PubChem CID 142827413) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one
PubChem CID142827413
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one
SMILESO=C(C#Cc1cccc(OC(F)(F)F)c1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)30-15-4-1-3-14(13-15)6-7-17(27)24-9-11-25(12-10-24)18-16(26(28)29)5-2-8-23-18/h1-5,8,13H,9-12H2
InChIKeyOJKLVCVCUHMLDK-UHFFFAOYSA-N
XLogP2.59
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.59
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-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one?
The IUPAC name of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one (CID 142827413) is 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one.
What is the SMILES notation for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one?
The canonical SMILES for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one is O=C(C#Cc1cccc(OC(F)(F)F)c1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one?
The InChIKey is OJKLVCVCUHMLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c20-19(21,22)30-15-4-1-3-14(13-15)6-7-17(27)24-9-11-25(12-10-24)18-16(26(28)29)5-2-8-23-18/h1-5,8,13H,9-12H2.
What are the key properties of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one?
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one has a molecular weight of 420.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one is sourced from PubChem (CID 142827413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).