N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide

C35H38F3N3O3 — CID 58456767

IUPACN-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(N2CCC(Oc3ccc4oc(C(=O)N(C)C5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)cc4c3)CC2)cc1
InChIInChI=1S/C35H38F3N3O3/c1-24-3-9-29(10-4-24)41-19-15-30(16-20-41)43-31-11-12-32-26(21-31)22-33(44-32)34(42)39(2)28-13-17-40(18-14-28)23-25-5-7-27(8-6-25)35(36,37)38/h3-12,21-22,28,30H,13-20,23H2,1-2H3
InChIKeyAARUMSLCYCOVIW-UHFFFAOYSA-N
MW605.70 g/mol
LogP7.54
Rot. Bonds7

About N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide

N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide (PubChem CID 58456767) has the molecular formula C35H38F3N3O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
PubChem CID58456767
Molecular FormulaC35H38F3N3O3
Molecular Weight605.70 g/mol
Exact Mass605.29
IUPAC NameN-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(N2CCC(Oc3ccc4oc(C(=O)N(C)C5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)cc4c3)CC2)cc1
InChIInChI=1S/C35H38F3N3O3/c1-24-3-9-29(10-4-24)41-19-15-30(16-20-41)43-31-11-12-32-26(21-31)22-33(44-32)34(42)39(2)28-13-17-40(18-14-28)23-25-5-7-27(8-6-25)35(36,37)38/h3-12,21-22,28,30H,13-20,23H2,1-2H3
InChIKeyAARUMSLCYCOVIW-UHFFFAOYSA-N
XLogP7.54
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide (CID 58456767) is N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide is Cc1ccc(N2CCC(Oc3ccc4oc(C(=O)N(C)C5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)cc4c3)CC2)cc1.
What is the InChIKey of N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide?
The InChIKey is AARUMSLCYCOVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O3/c1-24-3-9-29(10-4-24)41-19-15-30(16-20-41)43-31-11-12-32-26(21-31)22-33(44-32)34(42)39(2)28-13-17-40(18-14-28)23-25-5-7-27(8-6-25)35(36,37)38/h3-12,21-22,28,30H,13-20,23H2,1-2H3.
What are the key properties of N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide?
N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide has a molecular weight of 605.70 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58456767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).