[2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C21H19ClF3N3O3 — CID 55474974

IUPAC[2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CC1c1ccccc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19ClF3N3O3/c22-17-4-2-1-3-14(17)15-12-16(15)20(29)27-9-7-26(8-10-27)18-6-5-13(21(23,24)25)11-19(18)28(30)31/h1-6,11,15-16H,7-10,12H2
InChIKeyRDJHEHFWNZPSEX-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.72
Rot. Bonds4

About [2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 55474974) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is [2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID55474974
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name[2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CC1c1ccccc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H19ClF3N3O3/c22-17-4-2-1-3-14(17)15-12-16(15)20(29)27-9-7-26(8-10-27)18-6-5-13(21(23,24)25)11-19(18)28(30)31/h1-6,11,15-16H,7-10,12H2
InChIKeyRDJHEHFWNZPSEX-UHFFFAOYSA-N
XLogP4.72
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.72
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 55474974) is [2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(C1CC1c1ccccc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is RDJHEHFWNZPSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c22-17-4-2-1-3-14(17)15-12-16(15)20(29)27-9-7-26(8-10-27)18-6-5-13(21(23,24)25)11-19(18)28(30)31/h1-6,11,15-16H,7-10,12H2.
What are the key properties of [2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 453.85 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55474974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).