[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C21H23FN4O4 — CID 9081821

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN4O4/c22-17-2-4-18(5-3-17)23-7-9-25(10-8-23)21(27)16-1-6-19(20(15-16)26(28)29)24-11-13-30-14-12-24/h1-6,15H,7-14H2
InChIKeyBXBYMMRIOGKCIF-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.53
Rot. Bonds4

About [4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 9081821) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
PubChem CID9081821
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN4O4/c22-17-2-4-18(5-3-17)23-7-9-25(10-8-23)21(27)16-1-6-19(20(15-16)26(28)29)24-11-13-30-14-12-24/h1-6,15H,7-14H2
InChIKeyBXBYMMRIOGKCIF-UHFFFAOYSA-N
XLogP2.53
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.53
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-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
[4-[4-(4-fluorophenoxy)piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133345844
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731798
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10209739
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 9081821) is [4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The InChIKey is BXBYMMRIOGKCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c22-17-2-4-18(5-3-17)23-7-9-25(10-8-23)21(27)16-1-6-19(20(15-16)26(28)29)24-11-13-30-14-12-24/h1-6,15H,7-14H2.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 414.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 9081821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).