(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C21H22F3N5O4 — CID 30096157

IUPAC(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccnc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22F3N5O4/c22-21(23,24)15-3-4-17(18(14-15)29(31)32)26-6-8-28(9-7-26)20(30)16-2-1-5-25-19(16)27-10-12-33-13-11-27/h1-5,14H,6-13H2
InChIKeyURNXKMUBXCNKIS-UHFFFAOYSA-N
MW465.43 g/mol
LogP2.81
Rot. Bonds4

About (2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 30096157) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is (2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID30096157
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccnc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22F3N5O4/c22-21(23,24)15-3-4-17(18(14-15)29(31)32)26-6-8-28(9-7-26)20(30)16-2-1-5-25-19(16)27-10-12-33-13-11-27/h1-5,14H,6-13H2
InChIKeyURNXKMUBXCNKIS-UHFFFAOYSA-N
XLogP2.81
TPSA92.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 26782974
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 17432572
(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-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55626636
(2-methyl-6-phenyl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31203448
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine
CID 36730267
N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 24546026
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 30096157) is (2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cccnc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is URNXKMUBXCNKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c22-21(23,24)15-3-4-17(18(14-15)29(31)32)26-6-8-28(9-7-26)20(30)16-2-1-5-25-19(16)27-10-12-33-13-11-27/h1-5,14H,6-13H2.
What are the key properties of (2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 465.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30096157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).