N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide

C24H33F3N4O4 — CID 55860117

IUPACN-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C24H33F3N4O4/c1-3-4-11-28(2)22(32)17-9-14-30(15-10-17)23(33)18-7-12-29(13-8-18)20-6-5-19(24(25,26)27)16-21(20)31(34)35/h5-6,16-18H,3-4,7-15H2,1-2H3
InChIKeyGQLXPTFGAXHFBM-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.33
Rot. Bonds7

About N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide

N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide (PubChem CID 55860117) has the molecular formula C24H33F3N4O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide
PubChem CID55860117
Molecular FormulaC24H33F3N4O4
Molecular Weight498.55 g/mol
Exact Mass498.25
IUPAC NameN-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C24H33F3N4O4/c1-3-4-11-28(2)22(32)17-9-14-30(15-10-17)23(33)18-7-12-29(13-8-18)20-6-5-19(24(25,26)27)16-21(20)31(34)35/h5-6,16-18H,3-4,7-15H2,1-2H3
InChIKeyGQLXPTFGAXHFBM-UHFFFAOYSA-N
XLogP4.33
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
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'}

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Related Compounds

N,N-diethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 78777254
N-(1-aminopropan-2-yl)-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119582902
N-cyclohexyl-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55334595
N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 134047063
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406
(3,3-dimethyl-2-oxobutyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 7894519
N-[2-(ethylamino)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119506614
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 32756616
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide (CID 55860117) is N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is GQLXPTFGAXHFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O4/c1-3-4-11-28(2)22(32)17-9-14-30(15-10-17)23(33)18-7-12-29(13-8-18)20-6-5-19(24(25,26)27)16-21(20)31(34)35/h5-6,16-18H,3-4,7-15H2,1-2H3.
What are the key properties of N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide?
N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 498.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 55860117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).