(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C20H20F3N3O3 — CID 42572582

IUPAC(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H20F3N3O3/c1-14-3-2-4-17(18(14)26(28)29)19(27)25-11-9-24(10-12-25)13-15-5-7-16(8-6-15)20(21,22)23/h2-8H,9-13H2,1H3
InChIKeyREJRUWCGZXTNBO-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.88
Rot. Bonds4

About (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 42572582) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID42572582
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H20F3N3O3/c1-14-3-2-4-17(18(14)26(28)29)19(27)25-11-9-24(10-12-25)13-15-5-7-16(8-6-15)20(21,22)23/h2-8H,9-13H2,1H3
InChIKeyREJRUWCGZXTNBO-UHFFFAOYSA-N
XLogP3.88
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]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

(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893338
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 42572797
(2-chloro-4-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24515367
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 31314923
[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 86955093
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide
CID 46428530
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252177
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27852359

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 42572582) is (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is Cc1cccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is REJRUWCGZXTNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-14-3-2-4-17(18(14)26(28)29)19(27)25-11-9-24(10-12-25)13-15-5-7-16(8-6-15)20(21,22)23/h2-8H,9-13H2,1H3.
What are the key properties of (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 407.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42572582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).