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

C29H39F3N4O2 — CID 58576393

IUPACN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILESCCOc1ccc(N2CCC(CN(C)C(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H39F3N4O2/c1-4-38-26-9-7-25(8-10-26)35-15-11-22(12-16-35)20-34(3)28(37)36-17-13-23(14-18-36)33-24-6-5-21(2)27(19-24)29(30,31)32/h5-10,19,22-23,33H,4,11-18,20H2,1-3H3
InChIKeyDLFGFOZSAQHMEO-UHFFFAOYSA-N
MW532.65 g/mol
LogP6.26
Rot. Bonds7

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

N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide (PubChem CID 58576393) has the molecular formula C29H39F3N4O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
PubChem CID58576393
Molecular FormulaC29H39F3N4O2
Molecular Weight532.65 g/mol
Exact Mass532.30
IUPAC NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILESCCOc1ccc(N2CCC(CN(C)C(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H39F3N4O2/c1-4-38-26-9-7-25(8-10-26)35-15-11-22(12-16-35)20-34(3)28(37)36-17-13-23(14-18-36)33-24-6-5-21(2)27(19-24)29(30,31)32/h5-10,19,22-23,33H,4,11-18,20H2,1-3H3
InChIKeyDLFGFOZSAQHMEO-UHFFFAOYSA-N
XLogP6.26
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 56.26
H-Bond Donors ≤ 51
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]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The IUPAC name of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide (CID 58576393) is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide is CCOc1ccc(N2CCC(CN(C)C(=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]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The InChIKey is DLFGFOZSAQHMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N4O2/c1-4-38-26-9-7-25(8-10-26)35-15-11-22(12-16-35)20-34(3)28(37)36-17-13-23(14-18-36)33-24-6-5-21(2)27(19-24)29(30,31)32/h5-10,19,22-23,33H,4,11-18,20H2,1-3H3.
What are the key properties of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 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]-N-methyl-4-[4-methyl-3-(trifluoromethyl)anilino]piperidine-1-carboxamide is sourced from PubChem (CID 58576393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).