N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane

C27H42F3N5O3 — CID 162261798

IUPACN-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane
SMILESC.CN(CC1CCN(C2CCCCC2)CC1)C(=O)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H38F3N5O3.CH4/c1-31(18-19-9-13-32(14-10-19)22-5-3-2-4-6-22)25(35)33-15-11-20(12-16-33)30-21-7-8-24(34(36)37)23(17-21)26(27,28)29;/h7-8,17,19-20,22,30H,2-6,9-16,18H2,1H3;1H4
InChIKeyZZISYCNFZDMWFV-UHFFFAOYSA-N
MW541.66 g/mol
LogP6.22
Rot. Bonds6

About N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane

N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane (PubChem CID 162261798) has the molecular formula C27H42F3N5O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane.

Molecular Properties

Compound NameN-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane
PubChem CID162261798
Molecular FormulaC27H42F3N5O3
Molecular Weight541.66 g/mol
Exact Mass541.32
IUPAC NameN-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane
SMILESC.CN(CC1CCN(C2CCCCC2)CC1)C(=O)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H38F3N5O3.CH4/c1-31(18-19-9-13-32(14-10-19)22-5-3-2-4-6-22)25(35)33-15-11-20(12-16-33)30-21-7-8-24(34(36)37)23(17-21)26(27,28)29;/h7-8,17,19-20,22,30H,2-6,9-16,18H2,1H3;1H4
InChIKeyZZISYCNFZDMWFV-UHFFFAOYSA-N
XLogP6.22
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 56.22
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-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide
CID 58577092
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane
CID 158285819
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
1-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide;1-(4-tert-butylphenyl)piperidine-4-carboxylic acid;N-[4-(methylaminomethyl)cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 158913825
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
CID 70845307
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118430
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone
CID 58576359

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane?
The IUPAC name of N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane (CID 162261798) is N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane.
What is the SMILES notation for N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane?
The canonical SMILES for N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane is C.CN(CC1CCN(C2CCCCC2)CC1)C(=O)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane?
The InChIKey is ZZISYCNFZDMWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F3N5O3.CH4/c1-31(18-19-9-13-32(14-10-19)22-5-3-2-4-6-22)25(35)33-15-11-20(12-16-33)30-21-7-8-24(34(36)37)23(17-21)26(27,28)29;/h7-8,17,19-20,22,30H,2-6,9-16,18H2,1H3;1H4.
What are the key properties of N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane?
N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane has a molecular weight of 541.66 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane is sourced from PubChem (CID 162261798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).