[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone

C20H19F3N2O4 — CID 69166796

IUPAC[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H19F3N2O4/c1-29-16-5-2-13(3-6-16)14-8-10-24(11-9-14)19(26)15-4-7-17(20(21,22)23)18(12-15)25(27)28/h2-7,12,14H,8-11H2,1H3
InChIKeyHCYVFTYOLVWTCF-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.64
Rot. Bonds4

About [4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone

[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 69166796) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone
PubChem CID69166796
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H19F3N2O4/c1-29-16-5-2-13(3-6-16)14-8-10-24(11-9-14)19(26)15-4-7-17(20(21,22)23)18(12-15)25(27)28/h2-7,12,14H,8-11H2,1H3
InChIKeyHCYVFTYOLVWTCF-UHFFFAOYSA-N
XLogP4.64
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.64
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

(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125145767
(4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99630945
1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118406
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 23587361
(4-fluoro-3-nitrophenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 118144097
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
(3-amino-4-methylphenyl)-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 86780197
(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone (CID 69166796) is [4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone is COc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is HCYVFTYOLVWTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-29-16-5-2-13(3-6-16)14-8-10-24(11-9-14)19(26)15-4-7-17(20(21,22)23)18(12-15)25(27)28/h2-7,12,14H,8-11H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone?
[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 408.38 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 69166796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).