[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

C19H24F3N3O3 — CID 46655972

IUPAC[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCCC(C(F)(F)F)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24F3N3O3/c1-13-6-9-23(10-7-13)16-5-4-14(11-17(16)25(27)28)18(26)24-8-2-3-15(12-24)19(20,21)22/h4-5,11,13,15H,2-3,6-10,12H2,1H3
InChIKeySPJVKZDJKZWKFM-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.25
Rot. Bonds3

About [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 46655972) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID46655972
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC Name[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCCC(C(F)(F)F)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24F3N3O3/c1-13-6-9-23(10-7-13)16-5-4-14(11-17(16)25(27)28)18(26)24-8-2-3-15(12-24)19(20,21)22/h4-5,11,13,15H,2-3,6-10,12H2,1H3
InChIKeySPJVKZDJKZWKFM-UHFFFAOYSA-N
XLogP4.25
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.25
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

[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119381387
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 46454720
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 46655972) is [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is CC1CCN(c2ccc(C(=O)N3CCCC(C(F)(F)F)C3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is SPJVKZDJKZWKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c1-13-6-9-23(10-7-13)16-5-4-14(11-17(16)25(27)28)18(26)24-8-2-3-15(12-24)19(20,21)22/h4-5,11,13,15H,2-3,6-10,12H2,1H3.
What are the key properties of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 399.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 46655972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).