[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

C21H22ClFN4O4 — CID 59793692

IUPAC[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H22ClFN4O4/c22-15-1-3-20(18(23)13-15)24-5-7-26(8-6-24)21(28)17-14-16(27(29)30)2-4-19(17)25-9-11-31-12-10-25/h1-4,13-14H,5-12H2
InChIKeyXTXBVEMCOBOVIE-UHFFFAOYSA-N
MW448.88 g/mol
LogP3.19
Rot. Bonds4

About [4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 59793692) has the molecular formula C21H22ClFN4O4 and a molecular weight of 448.88 g/mol. Its IUPAC name is [4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID59793692
Molecular FormulaC21H22ClFN4O4
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H22ClFN4O4/c22-15-1-3-20(18(23)13-15)24-5-7-26(8-6-24)21(28)17-14-16(27(29)30)2-4-19(17)25-9-11-31-12-10-25/h1-4,13-14H,5-12H2
InChIKeyXTXBVEMCOBOVIE-UHFFFAOYSA-N
XLogP3.19
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of [4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 59793692) is [4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(Cl)cc2F)CC1.
What is the InChIKey of [4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is XTXBVEMCOBOVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4/c22-15-1-3-20(18(23)13-15)24-5-7-26(8-6-24)21(28)17-14-16(27(29)30)2-4-19(17)25-9-11-31-12-10-25/h1-4,13-14H,5-12H2.
What are the key properties of [4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 448.88 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 59793692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).