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

C23H24F3N3O4 — CID 69039574

IUPAC(2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1OC1CCCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H24F3N3O4/c24-23(25,26)16-5-7-17(8-6-16)27-11-13-28(14-12-27)22(30)20-15-18(29(31)32)9-10-21(20)33-19-3-1-2-4-19/h5-10,15,19H,1-4,11-14H2
InChIKeyHCMUUBJPVBQQHH-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.90
Rot. Bonds5

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

(2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 69039574) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is (2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID69039574
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name(2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1OC1CCCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H24F3N3O4/c24-23(25,26)16-5-7-17(8-6-16)27-11-13-28(14-12-27)22(30)20-15-18(29(31)32)9-10-21(20)33-19-3-1-2-4-19/h5-10,15,19H,1-4,11-14H2
InChIKeyHCMUUBJPVBQQHH-UHFFFAOYSA-N
XLogP4.90
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.90
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 69039574) is (2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1OC1CCCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is HCMUUBJPVBQQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c24-23(25,26)16-5-7-17(8-6-16)27-11-13-28(14-12-27)22(30)20-15-18(29(31)32)9-10-21(20)33-19-3-1-2-4-19/h5-10,15,19H,1-4,11-14H2.
What are the key properties of (2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 463.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 69039574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).