[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

C22H22F4N4O4 — CID 44580340

IUPAC[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C22H22F4N4O4/c23-18-13-15(22(24,25)26)1-3-20(18)27-5-7-29(8-6-27)21(31)17-14-16(30(32)33)2-4-19(17)28-9-11-34-12-10-28/h1-4,13-14H,5-12H2
InChIKeyZSYCJBVBJHXYQQ-UHFFFAOYSA-N
MW482.43 g/mol
LogP3.55
Rot. Bonds4

About [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 44580340) has the molecular formula C22H22F4N4O4 and a molecular weight of 482.43 g/mol. Its IUPAC name is [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID44580340
Molecular FormulaC22H22F4N4O4
Molecular Weight482.43 g/mol
Exact Mass482.16
IUPAC Name[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C22H22F4N4O4/c23-18-13-15(22(24,25)26)1-3-20(18)27-5-7-29(8-6-27)21(31)17-14-16(30(32)33)2-4-19(17)28-9-11-34-12-10-28/h1-4,13-14H,5-12H2
InChIKeyZSYCJBVBJHXYQQ-UHFFFAOYSA-N
XLogP3.55
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.55
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'}

Analyze [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 44580340) is [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is ZSYCJBVBJHXYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O4/c23-18-13-15(22(24,25)26)1-3-20(18)27-5-7-29(8-6-27)21(31)17-14-16(30(32)33)2-4-19(17)28-9-11-34-12-10-28/h1-4,13-14H,5-12H2.
What are the key properties of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 482.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 44580340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).