[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone

C20H17F6N3O3 — CID 60590912

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H17F6N3O3/c21-19(22,23)15-9-14(10-16(11-15)20(24,25)26)18(30)28-6-4-27(5-7-28)12-13-2-1-3-17(8-13)29(31)32/h1-3,8-11H,4-7,12H2
InChIKeyCVKVNQLFSYLRKW-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.59
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 60590912) has the molecular formula C20H17F6N3O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
PubChem CID60590912
Molecular FormulaC20H17F6N3O3
Molecular Weight461.36 g/mol
Exact Mass461.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H17F6N3O3/c21-19(22,23)15-9-14(10-16(11-15)20(24,25)26)18(30)28-6-4-27(5-7-28)12-13-2-1-3-17(8-13)29(31)32/h1-3,8-11H,4-7,12H2
InChIKeyCVKVNQLFSYLRKW-UHFFFAOYSA-N
XLogP4.59
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.59
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 [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)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-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552757
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 48733231
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5161843
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
[3,5-bis(trifluoromethyl)phenyl]-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31362166
(2-chloro-4-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24515367
(2-nitro-5-phenylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 175211845
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone (CID 60590912) is [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is CVKVNQLFSYLRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O3/c21-19(22,23)15-9-14(10-16(11-15)20(24,25)26)18(30)28-6-4-27(5-7-28)12-13-2-1-3-17(8-13)29(31)32/h1-3,8-11H,4-7,12H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 461.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 60590912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).