1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one

C22H31F3N4O3 — CID 55837614

IUPAC1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C22H31F3N4O3/c23-22(24,25)18-5-6-19(20(15-18)29(31)32)26-10-7-21(30)28-13-8-17(9-14-28)16-27-11-3-1-2-4-12-27/h5-6,15,17,26H,1-4,7-14,16H2
InChIKeyRMTUMXVXDYEROD-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.53
Rot. Bonds7

About 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one

1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one (PubChem CID 55837614) has the molecular formula C22H31F3N4O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one.

Molecular Properties

Compound Name1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
PubChem CID55837614
Molecular FormulaC22H31F3N4O3
Molecular Weight456.51 g/mol
Exact Mass456.23
IUPAC Name1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C22H31F3N4O3/c23-22(24,25)18-5-6-19(20(15-18)29(31)32)26-10-7-21(30)28-13-8-17(9-14-28)16-27-11-3-1-2-4-12-27/h5-6,15,17,26H,1-4,7-14,16H2
InChIKeyRMTUMXVXDYEROD-UHFFFAOYSA-N
XLogP4.53
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
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'}

Analyze 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
CID 119544614
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 119396680
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 120816029
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
CID 46432136
3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55447654
1-(2,2-dimethylmorpholin-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 86981354
3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256136
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 134063660

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The IUPAC name of 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one (CID 55837614) is 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one.
What is the SMILES notation for 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The canonical SMILES for 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
The InChIKey is RMTUMXVXDYEROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O3/c23-22(24,25)18-5-6-19(20(15-18)29(31)32)26-10-7-21(30)28-13-8-17(9-14-28)16-27-11-3-1-2-4-12-27/h5-6,15,17,26H,1-4,7-14,16H2.
What are the key properties of 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one?
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one has a molecular weight of 456.51 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one is sourced from PubChem (CID 55837614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).