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

C33H38F3N3O3 — CID 44532892

IUPACN-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCC(N)=O
InChIInChI=1S/C33H38F3N3O3/c1-22-20-30(42-21-31(37)40)23(2)19-29(22)26-13-17-39(18-14-26)16-4-3-15-38-32(41)27-7-5-24(6-8-27)25-9-11-28(12-10-25)33(34,35)36/h5-12,19-20,26H,3-4,13-18,21H2,1-2H3,(H2,37,40)(H,38,41)
InChIKeyNRRABKYYQJOUFO-UHFFFAOYSA-N
MW581.68 g/mol
LogP6.24
Rot. Bonds11

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

N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532892) has the molecular formula C33H38F3N3O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532892
Molecular FormulaC33H38F3N3O3
Molecular Weight581.68 g/mol
Exact Mass581.29
IUPAC NameN-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCC(N)=O
InChIInChI=1S/C33H38F3N3O3/c1-22-20-30(42-21-31(37)40)23(2)19-29(22)26-13-17-39(18-14-26)16-4-3-15-38-32(41)27-7-5-24(6-8-27)25-9-11-28(12-10-25)33(34,35)36/h5-12,19-20,26H,3-4,13-18,21H2,1-2H3,(H2,37,40)(H,38,41)
InChIKeyNRRABKYYQJOUFO-UHFFFAOYSA-N
XLogP6.24
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide 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-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532892) is N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is Cc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCC(N)=O.
What is the InChIKey of N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NRRABKYYQJOUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O3/c1-22-20-30(42-21-31(37)40)23(2)19-29(22)26-13-17-39(18-14-26)16-4-3-15-38-32(41)27-7-5-24(6-8-27)25-9-11-28(12-10-25)33(34,35)36/h5-12,19-20,26H,3-4,13-18,21H2,1-2H3,(H2,37,40)(H,38,41).
What are the key properties of N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 581.68 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).