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

C25H36F3N5O4 — CID 58577092

IUPACN-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide
SMILESCCCCC(=O)N1CCC(CN(C)C(=O)N2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C25H36F3N5O4/c1-3-4-5-23(34)31-12-8-18(9-13-31)17-30(2)24(35)32-14-10-19(11-15-32)29-20-6-7-22(33(36)37)21(16-20)25(26,27)28/h6-7,16,18-19,29H,3-5,8-15,17H2,1-2H3
InChIKeyBBKMOWHATJKYEK-UHFFFAOYSA-N
MW527.59 g/mol
LogP4.97
Rot. Bonds8

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

N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide (PubChem CID 58577092) has the molecular formula C25H36F3N5O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide
PubChem CID58577092
Molecular FormulaC25H36F3N5O4
Molecular Weight527.59 g/mol
Exact Mass527.27
IUPAC NameN-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide
SMILESCCCCC(=O)N1CCC(CN(C)C(=O)N2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C25H36F3N5O4/c1-3-4-5-23(34)31-12-8-18(9-13-31)17-30(2)24(35)32-14-10-19(11-15-32)29-20-6-7-22(33(36)37)21(16-20)25(26,27)28/h6-7,16,18-19,29H,3-5,8-15,17H2,1-2H3
InChIKeyBBKMOWHATJKYEK-UHFFFAOYSA-N
XLogP4.97
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.97
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-[(1-cyclohexylpiperidin-4-yl)methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide;methane
CID 162261798
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312
methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one
CID 159827096
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
CID 70845307
1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one
CID 122423617
4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58577185
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one
CID 58576800
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 58576438
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
CID 58576655
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide?
The IUPAC name of N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide (CID 58577092) is N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide?
The canonical SMILES for N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide is CCCCC(=O)N1CCC(CN(C)C(=O)N2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide?
The InChIKey is BBKMOWHATJKYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N5O4/c1-3-4-5-23(34)31-12-8-18(9-13-31)17-30(2)24(35)32-14-10-19(11-15-32)29-20-6-7-22(33(36)37)21(16-20)25(26,27)28/h6-7,16,18-19,29H,3-5,8-15,17H2,1-2H3.
What are the key properties of N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide?
N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]-N-[(1-pentanoylpiperidin-4-yl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 58577092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).