(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone

C21H21F3N4O4 — CID 2877297

IUPAC(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21F3N4O4/c22-15-3-1-2-14(20(15)24)21(29)27-6-4-25(5-7-27)18-13-17(26-8-10-32-11-9-26)16(23)12-19(18)28(30)31/h1-3,12-13H,4-11H2
InChIKeyWCGSTJYUGFBZQI-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.81
Rot. Bonds4

About (2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone

(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2877297) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is (2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2877297
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21F3N4O4/c22-15-3-1-2-14(20(15)24)21(29)27-6-4-25(5-7-27)18-13-17(26-8-10-32-11-9-26)16(23)12-19(18)28(30)31/h1-3,12-13H,4-11H2
InChIKeyWCGSTJYUGFBZQI-UHFFFAOYSA-N
XLogP2.81
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.81
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

(2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
CID 2881713
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
4-(5-bromo-2-fluoro-4-nitrophenyl)morpholine
CID 2871883
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile
CID 2968393
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone (CID 2877297) is (2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cccc(F)c1F)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is WCGSTJYUGFBZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c22-15-3-1-2-14(20(15)24)21(29)27-6-4-25(5-7-27)18-13-17(26-8-10-32-11-9-26)16(23)12-19(18)28(30)31/h1-3,12-13H,4-11H2.
What are the key properties of (2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone?
(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 450.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2877297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).