[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone

C16H14F3N5O3 — CID 17432572

IUPAC[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H14F3N5O3/c17-16(18,19)11-1-2-13(14(9-11)24(26)27)22-5-7-23(8-6-22)15(25)12-10-20-3-4-21-12/h1-4,9-10H,5-8H2
InChIKeyCBNHSHIKRRWFCB-UHFFFAOYSA-N
MW381.31 g/mol
LogP2.37
Rot. Bonds3

About [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone

[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 17432572) has the molecular formula C16H14F3N5O3 and a molecular weight of 381.31 g/mol. Its IUPAC name is [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
PubChem CID17432572
Molecular FormulaC16H14F3N5O3
Molecular Weight381.31 g/mol
Exact Mass381.10
IUPAC Name[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H14F3N5O3/c17-16(18,19)11-1-2-13(14(9-11)24(26)27)22-5-7-23(8-6-22)15(25)12-10-20-3-4-21-12/h1-4,9-10H,5-8H2
InChIKeyCBNHSHIKRRWFCB-UHFFFAOYSA-N
XLogP2.37
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.37
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'}

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Related Compounds

[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 46823573
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 24603441
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 32688287
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30725770
2H-benzotriazol-5-yl-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 39320647

Frequently Asked Questions

What is the IUPAC name of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone (CID 17432572) is [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is CBNHSHIKRRWFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3/c17-16(18,19)11-1-2-13(14(9-11)24(26)27)22-5-7-23(8-6-22)15(25)12-10-20-3-4-21-12/h1-4,9-10H,5-8H2.
What are the key properties of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone?
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 381.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 17432572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).