1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one

C21H22F3N3O5 — CID 146000644

IUPAC1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one
SMILESO=C1CN(c2cc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3o2)CCN1CC1CCCCC1
InChIInChI=1S/C21H22F3N3O5/c22-21(23,24)14-8-15-17(28)10-19(32-20(15)16(9-14)27(30)31)26-7-6-25(18(29)12-26)11-13-4-2-1-3-5-13/h8-10,13H,1-7,11-12H2
InChIKeyNLAMOJSBSJMIBN-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.95
Rot. Bonds4

About 1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one

1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one (PubChem CID 146000644) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one
PubChem CID146000644
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one
SMILESO=C1CN(c2cc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3o2)CCN1CC1CCCCC1
InChIInChI=1S/C21H22F3N3O5/c22-21(23,24)14-8-15-17(28)10-19(32-20(15)16(9-14)27(30)31)26-7-6-25(18(29)12-26)11-13-4-2-1-3-5-13/h8-10,13H,1-7,11-12H2
InChIKeyNLAMOJSBSJMIBN-UHFFFAOYSA-N
XLogP3.95
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one?
The IUPAC name of 1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one (CID 146000644) is 1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one?
The canonical SMILES for 1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one is O=C1CN(c2cc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3o2)CCN1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one?
The InChIKey is NLAMOJSBSJMIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c22-21(23,24)14-8-15-17(28)10-19(32-20(15)16(9-14)27(30)31)26-7-6-25(18(29)12-26)11-13-4-2-1-3-5-13/h8-10,13H,1-7,11-12H2.
What are the key properties of 1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one?
1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one has a molecular weight of 453.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-[8-nitro-4-oxo-6-(trifluoromethyl)chromen-2-yl]piperazin-2-one is sourced from PubChem (CID 146000644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).