(2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone

C19H16F2N2O4 — CID 141330444

IUPAC(2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1F)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H16F2N2O4/c20-14-4-5-16(17(21)11-14)18(24)12-6-8-22(9-7-12)19(25)13-2-1-3-15(10-13)23(26)27/h1-5,10-12H,6-9H2
InChIKeyWBXSOIGUYVAQEA-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.61
Rot. Bonds4

About (2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone

(2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone (PubChem CID 141330444) has the molecular formula C19H16F2N2O4 and a molecular weight of 374.34 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
PubChem CID141330444
Molecular FormulaC19H16F2N2O4
Molecular Weight374.34 g/mol
Exact Mass374.11
IUPAC Name(2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1F)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H16F2N2O4/c20-14-4-5-16(17(21)11-14)18(24)12-6-8-22(9-7-12)19(25)13-2-1-3-15(10-13)23(26)27/h1-5,10-12H,6-9H2
InChIKeyWBXSOIGUYVAQEA-UHFFFAOYSA-N
XLogP3.61
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.61
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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Related Compounds

Vlx-1570
CID 71523377
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
3-Nitro-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide
CID 57339440
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
3-nitro-N-(4-phenylbutyl)benzamide
CID 3106540
N-benzyl-3-nitrobenzamide
CID 347075
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
4-(3-Nitro-benzoyl)-piperazine-1-carbaldehyde
CID 774429
(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1376890
3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 2452549

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone (CID 141330444) is (2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone is O=C(c1ccc(F)cc1F)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone?
The InChIKey is WBXSOIGUYVAQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O4/c20-14-4-5-16(17(21)11-14)18(24)12-6-8-22(9-7-12)19(25)13-2-1-3-15(10-13)23(26)27/h1-5,10-12H,6-9H2.
What are the key properties of (2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone?
(2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone has a molecular weight of 374.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 141330444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).