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

C17H15F3N4O3 — CID 9431923

IUPAC[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)12-4-5-14(15(11-12)24(26)27)22-7-9-23(10-8-22)16(25)13-3-1-2-6-21-13/h1-6,11H,7-10H2
InChIKeyGLKPVIKJIONZPX-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.97
Rot. Bonds3

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

[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 9431923) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID9431923
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)12-4-5-14(15(11-12)24(26)27)22-7-9-23(10-8-22)16(25)13-3-1-2-6-21-13/h1-6,11H,7-10H2
InChIKeyGLKPVIKJIONZPX-UHFFFAOYSA-N
XLogP2.97
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-pyrazin-2-ylmethanone
CID 17432572
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 46823573
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 32688287
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
2H-benzotriazol-5-yl-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 39320647
(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30725770
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
(2-methyl-6-phenyl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31203448
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822

Frequently Asked Questions

What is the IUPAC name of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone (CID 9431923) is [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)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]-pyridin-2-ylmethanone?
The InChIKey is GLKPVIKJIONZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c18-17(19,20)12-4-5-14(15(11-12)24(26)27)22-7-9-23(10-8-22)16(25)13-3-1-2-6-21-13/h1-6,11H,7-10H2.
What are the key properties of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 380.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 9431923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).