N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide

C27H34F3N5O3 — CID 162556967

IUPACN-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(N2CCC(C(=O)N(C)CC3CCN(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34F3N5O3/c1-19-3-6-23(7-4-19)33-13-11-21(12-14-33)26(36)32(2)18-20-9-15-34(16-10-20)31-22-5-8-25(35(37)38)24(17-22)27(28,29)30/h3-8,17,20-21,31H,9-16,18H2,1-2H3
InChIKeyGMLFXMKRQILTBR-UHFFFAOYSA-N
MW533.60 g/mol
LogP5.34
Rot. Bonds7

About N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide

N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 162556967) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide
PubChem CID162556967
Molecular FormulaC27H34F3N5O3
Molecular Weight533.60 g/mol
Exact Mass533.26
IUPAC NameN-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(N2CCC(C(=O)N(C)CC3CCN(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34F3N5O3/c1-19-3-6-23(7-4-19)33-13-11-21(12-14-33)26(36)32(2)18-20-9-15-34(16-10-20)31-22-5-8-25(35(37)38)24(17-22)27(28,29)30/h3-8,17,20-21,31H,9-16,18H2,1-2H3
InChIKeyGMLFXMKRQILTBR-UHFFFAOYSA-N
XLogP5.34
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312
4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58577185
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455
2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
CID 58577224
N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide
CID 58577092
N-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane
CID 162261798
2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione
CID 58118171
2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one
CID 130232064
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one
CID 58576531

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide (CID 162556967) is N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide is Cc1ccc(N2CCC(C(=O)N(C)CC3CCN(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide?
The InChIKey is GMLFXMKRQILTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-19-3-6-23(7-4-19)33-13-11-21(12-14-33)26(36)32(2)18-20-9-15-34(16-10-20)31-22-5-8-25(35(37)38)24(17-22)27(28,29)30/h3-8,17,20-21,31H,9-16,18H2,1-2H3.
What are the key properties of N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide?
N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylphenyl)-N-[[1-[4-nitro-3-(trifluoromethyl)anilino]piperidin-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 162556967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).