4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide

C19H22F3N3O3 — CID 86849744

IUPAC4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESC#CCN(CC(F)(F)F)C(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22F3N3O3/c1-4-7-23(12-19(20,21)22)18(26)15-5-6-16(17(9-15)25(27)28)24-10-13(2)8-14(3)11-24/h1,5-6,9,13-14H,7-8,10-12H2,2-3H3
InChIKeyHFDZQKQEYZTVDP-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.71
Rot. Bonds5

About 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide

4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 86849744) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID86849744
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESC#CCN(CC(F)(F)F)C(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22F3N3O3/c1-4-7-23(12-19(20,21)22)18(26)15-5-6-16(17(9-15)25(27)28)24-10-13(2)8-14(3)11-24/h1,5-6,9,13-14H,7-8,10-12H2,2-3H3
InChIKeyHFDZQKQEYZTVDP-UHFFFAOYSA-N
XLogP3.71
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.71
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
N-(1-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785
methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 78773032
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799516
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide
CID 134117537
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 98752248
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 112790507
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide (CID 86849744) is 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide is C#CCN(CC(F)(F)F)C(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is HFDZQKQEYZTVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-4-7-23(12-19(20,21)22)18(26)15-5-6-16(17(9-15)25(27)28)24-10-13(2)8-14(3)11-24/h1,5-6,9,13-14H,7-8,10-12H2,2-3H3.
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide?
4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 397.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 86849744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).