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

C28H37F3N4O2 — CID 130211441

IUPACN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILESCCOc1ccc(N2CCC(CNC(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H37F3N4O2/c1-3-37-25-8-6-24(7-9-25)34-14-10-21(11-15-34)19-32-27(36)35-16-12-22(13-17-35)33-23-5-4-20(2)26(18-23)28(29,30)31/h4-9,18,21-22,33H,3,10-17,19H2,1-2H3,(H,32,36)
InChIKeyDGBILQFFCZHPHN-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.92
Rot. Bonds7

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

N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide (PubChem CID 130211441) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
PubChem CID130211441
Molecular FormulaC28H37F3N4O2
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILESCCOc1ccc(N2CCC(CNC(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H37F3N4O2/c1-3-37-25-8-6-24(7-9-25)34-14-10-21(11-15-34)19-32-27(36)35-16-12-22(13-17-35)33-23-5-4-20(2)26(18-23)28(29,30)31/h4-9,18,21-22,33H,3,10-17,19H2,1-2H3,(H,32,36)
InChIKeyDGBILQFFCZHPHN-UHFFFAOYSA-N
XLogP5.92
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The IUPAC name of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide (CID 130211441) is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide is CCOc1ccc(N2CCC(CNC(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The InChIKey is DGBILQFFCZHPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O2/c1-3-37-25-8-6-24(7-9-25)34-14-10-21(11-15-34)19-32-27(36)35-16-12-22(13-17-35)33-23-5-4-20(2)26(18-23)28(29,30)31/h4-9,18,21-22,33H,3,10-17,19H2,1-2H3,(H,32,36).
What are the key properties of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide is sourced from PubChem (CID 130211441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).