N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide

C22H31F3N4O3 — CID 134047063

IUPACN-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCC(C)N1CCC(N(C)C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C22H31F3N4O3/c1-15(2)27-12-8-18(9-13-27)26(3)21(30)16-6-10-28(11-7-16)19-5-4-17(22(23,24)25)14-20(19)29(31)32/h4-5,14-16,18H,6-13H2,1-3H3
InChIKeyIIDXGGDYMCVIEX-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.16
Rot. Bonds5

About N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide

N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide (PubChem CID 134047063) has the molecular formula C22H31F3N4O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide
PubChem CID134047063
Molecular FormulaC22H31F3N4O3
Molecular Weight456.51 g/mol
Exact Mass456.23
IUPAC NameN-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCC(C)N1CCC(N(C)C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C22H31F3N4O3/c1-15(2)27-12-8-18(9-13-27)26(3)21(30)16-6-10-28(11-7-16)19-5-4-17(22(23,24)25)14-20(19)29(31)32/h4-5,14-16,18H,6-13H2,1-3H3
InChIKeyIIDXGGDYMCVIEX-UHFFFAOYSA-N
XLogP4.16
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.16
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-cyclohexyl-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55334595
N-(1-aminopropan-2-yl)-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119582902
N,N-diethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 78777254
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-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 55860117
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
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-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide (CID 134047063) is N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide is CC(C)N1CCC(N(C)C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The InChIKey is IIDXGGDYMCVIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O3/c1-15(2)27-12-8-18(9-13-27)26(3)21(30)16-6-10-28(11-7-16)19-5-4-17(22(23,24)25)14-20(19)29(31)32/h4-5,14-16,18H,6-13H2,1-3H3.
What are the key properties of N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 134047063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).