N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C34H40F3N3O3 — CID 44532939

IUPACN-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCNC(=O)COc1cc(C)c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)cc1C
InChIInChI=1S/C34H40F3N3O3/c1-23-21-31(43-22-32(41)38-3)24(2)20-30(23)27-14-18-40(19-15-27)17-5-4-16-39-33(42)28-8-6-25(7-9-28)26-10-12-29(13-11-26)34(35,36)37/h6-13,20-21,27H,4-5,14-19,22H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyQMZVZVFIMZERIV-UHFFFAOYSA-N
MW595.71 g/mol
LogP6.50
Rot. Bonds11

About N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532939) has the molecular formula C34H40F3N3O3 and a molecular weight of 595.71 g/mol. Its IUPAC name is N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532939
Molecular FormulaC34H40F3N3O3
Molecular Weight595.71 g/mol
Exact Mass595.30
IUPAC NameN-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCNC(=O)COc1cc(C)c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)cc1C
InChIInChI=1S/C34H40F3N3O3/c1-23-21-31(43-22-32(41)38-3)24(2)20-30(23)27-14-18-40(19-15-27)17-5-4-16-39-33(42)28-8-6-25(7-9-28)26-10-12-29(13-11-26)34(35,36)37/h6-13,20-21,27H,4-5,14-19,22H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyQMZVZVFIMZERIV-UHFFFAOYSA-N
XLogP6.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532939) is N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is CNC(=O)COc1cc(C)c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)cc1C.
What is the InChIKey of N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QMZVZVFIMZERIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N3O3/c1-23-21-31(43-22-32(41)38-3)24(2)20-30(23)27-14-18-40(19-15-27)17-5-4-16-39-33(42)28-8-6-25(7-9-28)26-10-12-29(13-11-26)34(35,36)37/h6-13,20-21,27H,4-5,14-19,22H2,1-3H3,(H,38,41)(H,39,42).
What are the key properties of N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 595.71 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2,5-dimethyl-4-[2-(methylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).