[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone

C25H23F2N3O4 — CID 31605329

IUPAC[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H23F2N3O4/c1-34-23-11-10-21(30(32)33)16-22(23)25(31)29-14-12-28(13-15-29)24(17-2-6-19(26)7-3-17)18-4-8-20(27)9-5-18/h2-11,16,24H,12-15H2,1H3
InChIKeyTYVAGKKGCORHLH-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.43
Rot. Bonds6

About [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone (PubChem CID 31605329) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
PubChem CID31605329
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H23F2N3O4/c1-34-23-11-10-21(30(32)33)16-22(23)25(31)29-14-12-28(13-15-29)24(17-2-6-19(26)7-3-17)18-4-8-20(27)9-5-18/h2-11,16,24H,12-15H2,1H3
InChIKeyTYVAGKKGCORHLH-UHFFFAOYSA-N
XLogP4.43
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-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

Related Compounds

Sinitrodil,6-nitro
CID 10379071
Morpholin-4-yl 2-(4-nitrophenoxy)phenyl ketone
CID 1251851
3-Benzhydryl-1-(2-methoxy-5-nitrobenzyl)-4-piperidinone
CID 23025481
2-Methoxyphenyl 4-[3-(trifluoromethyl)phenyl]piperazinyl ketone
CID 1001404
N-(1-benzyl-4-piperidinyl)-5-nitro-2-methoxybenzamide
CID 23723174
N-[3-amino-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-oxopropyl]-2,5-dimethoxybenzamide
CID 24789169
[4-(2-Methoxyphenyl)-1-piperidinyl](3-nitrophenyl)methanone
CID 2728024
4-(Dimethylamino)-2-methoxy-5-nitrophenyl 4-benzylpiperazinyl ketone
CID 2861899
N-(1-ethyl-3-piperidinyl)-5-nitro-2-methoxybenzamide
CID 15945578
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione
CID 53383752
(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122601018
4H-1,3-Benzoxazin-4-one, 2,3-dihydro-6-nitro-3-(p-nitrophenyl)-
CID 30405

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone (CID 31605329) is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone.
What is the SMILES notation for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The canonical SMILES for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The InChIKey is TYVAGKKGCORHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c1-34-23-11-10-21(30(32)33)16-22(23)25(31)29-14-12-28(13-15-29)24(17-2-6-19(26)7-3-17)18-4-8-20(27)9-5-18/h2-11,16,24H,12-15H2,1H3.
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone has a molecular weight of 467.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone is sourced from PubChem (CID 31605329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).