N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H30F3N5O3 — CID 55793813

IUPACN-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)CN1CCC(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C21H30F3N5O3/c1-15(2)14-26-7-5-17(6-8-26)25-20(30)28-11-9-27(10-12-28)18-4-3-16(21(22,23)24)13-19(18)29(31)32/h3-4,13,15,17H,5-12,14H2,1-2H3,(H,25,30)
InChIKeyWKHFGCYWHJKPQN-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.57
Rot. Bonds5

About N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 55793813) has the molecular formula C21H30F3N5O3 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID55793813
Molecular FormulaC21H30F3N5O3
Molecular Weight457.50 g/mol
Exact Mass457.23
IUPAC NameN-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)CN1CCC(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C21H30F3N5O3/c1-15(2)14-26-7-5-17(6-8-26)25-20(30)28-11-9-27(10-12-28)18-4-3-16(21(22,23)24)13-19(18)29(31)32/h3-4,13,15,17H,5-12,14H2,1-2H3,(H,25,30)
InChIKeyWKHFGCYWHJKPQN-UHFFFAOYSA-N
XLogP3.57
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.57
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'}

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Related Compounds

N-(6-methylheptan-2-yl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42954158
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019501
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
N-cyclopropyl-2-(4-fluorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 24594098
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 55793813) is N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(C)CN1CCC(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is WKHFGCYWHJKPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O3/c1-15(2)14-26-7-5-17(6-8-26)25-20(30)28-11-9-27(10-12-28)18-4-3-16(21(22,23)24)13-19(18)29(31)32/h3-4,13,15,17H,5-12,14H2,1-2H3,(H,25,30).
What are the key properties of N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 55793813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).