N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine

C15H18F3N3O4S — CID 133381236

IUPACN-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCC(NC2CC2)CC1
InChIInChI=1S/C15H18F3N3O4S/c16-15(17,18)26(24,25)12-3-4-13(14(9-12)21(22)23)20-7-5-11(6-8-20)19-10-1-2-10/h3-4,9-11,19H,1-2,5-8H2
InChIKeyKEAXKJZGWSFWGO-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.61
Rot. Bonds5

About N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine

N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine (PubChem CID 133381236) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
PubChem CID133381236
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC NameN-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCC(NC2CC2)CC1
InChIInChI=1S/C15H18F3N3O4S/c16-15(17,18)26(24,25)12-3-4-13(14(9-12)21(22)23)20-7-5-11(6-8-20)19-10-1-2-10/h3-4,9-11,19H,1-2,5-8H2
InChIKeyKEAXKJZGWSFWGO-UHFFFAOYSA-N
XLogP2.61
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-cyclopropyl-1-(4-fluoro-2-nitrophenyl)piperidin-4-amine
CID 133381166
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 60507617
4-(2-methylpyrrolidin-1-yl)-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine
CID 133396059
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
CID 36722781
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
4-methyl-6-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364448
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine?
The IUPAC name of N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine (CID 133381236) is N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine.
What is the SMILES notation for N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine?
The canonical SMILES for N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCC(NC2CC2)CC1.
What is the InChIKey of N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine?
The InChIKey is KEAXKJZGWSFWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c16-15(17,18)26(24,25)12-3-4-13(14(9-12)21(22)23)20-7-5-11(6-8-20)19-10-1-2-10/h3-4,9-11,19H,1-2,5-8H2.
What are the key properties of N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine?
N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine has a molecular weight of 393.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 133381236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).