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

C28H36F3N5O4 — CID 58576726

IUPACN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILESCCOc1ccc(N2CCC(CNC(=O)N3CCC(N(C)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H36F3N5O4/c1-3-40-24-7-4-22(5-8-24)34-14-10-20(11-15-34)19-32-27(37)35-16-12-21(13-17-35)33(2)23-6-9-26(36(38)39)25(18-23)28(29,30)31/h4-9,18,20-21H,3,10-17,19H2,1-2H3,(H,32,37)
InChIKeyHEUYWWDNSGQVHY-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.54
Rot. Bonds8

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

N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide (PubChem CID 58576726) has the molecular formula C28H36F3N5O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
PubChem CID58576726
Molecular FormulaC28H36F3N5O4
Molecular Weight563.62 g/mol
Exact Mass563.27
IUPAC NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILESCCOc1ccc(N2CCC(CNC(=O)N3CCC(N(C)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H36F3N5O4/c1-3-40-24-7-4-22(5-8-24)34-14-10-20(11-15-34)19-32-27(37)35-16-12-21(13-17-35)33(2)23-6-9-26(36(38)39)25(18-23)28(29,30)31/h4-9,18,20-21H,3,10-17,19H2,1-2H3,(H,32,37)
InChIKeyHEUYWWDNSGQVHY-UHFFFAOYSA-N
XLogP5.54
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The IUPAC name of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide (CID 58576726) is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide is CCOc1ccc(N2CCC(CNC(=O)N3CCC(N(C)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The InChIKey is HEUYWWDNSGQVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O4/c1-3-40-24-7-4-22(5-8-24)34-14-10-20(11-15-34)19-32-27(37)35-16-12-21(13-17-35)33(2)23-6-9-26(36(38)39)25(18-23)28(29,30)31/h4-9,18,20-21H,3,10-17,19H2,1-2H3,(H,32,37).
What are the key properties of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide is sourced from PubChem (CID 58576726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).