(4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone

C22H23FN2O5 — CID 141375504

IUPAC(4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN2O5/c1-14(2)30-20-8-7-18(25(28)29)13-19(20)22(27)24-11-9-16(10-12-24)21(26)15-3-5-17(23)6-4-15/h3-8,13-14,16H,9-12H2,1-2H3
InChIKeyKKUYDFOKSFYLBR-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.26
Rot. Bonds6

About (4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone

(4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone (PubChem CID 141375504) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone
PubChem CID141375504
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name(4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN2O5/c1-14(2)30-20-8-7-18(25(28)29)13-19(20)22(27)24-11-9-16(10-12-24)21(26)15-3-5-17(23)6-4-15/h3-8,13-14,16H,9-12H2,1-2H3
InChIKeyKKUYDFOKSFYLBR-UHFFFAOYSA-N
XLogP4.26
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.26
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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Related Compounds

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CID 44582707
1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
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[4-(2-Methoxyphenyl)-1-piperidinyl](3-nitrophenyl)methanone
CID 2728024
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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone (CID 141375504) is (4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone is CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone?
The InChIKey is KKUYDFOKSFYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-14(2)30-20-8-7-18(25(28)29)13-19(20)22(27)24-11-9-16(10-12-24)21(26)15-3-5-17(23)6-4-15/h3-8,13-14,16H,9-12H2,1-2H3.
What are the key properties of (4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone has a molecular weight of 414.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 141375504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).