N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C33H40F3N3O3 — CID 139949097

IUPACN-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1cccc(OCC)c1NCCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C33H40F3N3O3/c1-3-41-29-12-9-13-30(42-4-2)31(29)37-20-7-8-21-39-22-18-26(19-23-39)38-32(40)28-11-6-5-10-27(28)24-14-16-25(17-15-24)33(34,35)36/h5-6,9-17,26,37H,3-4,7-8,18-23H2,1-2H3,(H,38,40)
InChIKeyMTSLJPDQVKUISZ-UHFFFAOYSA-N
MW583.70 g/mol
LogP7.26
Rot. Bonds13

About N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139949097) has the molecular formula C33H40F3N3O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139949097
Molecular FormulaC33H40F3N3O3
Molecular Weight583.70 g/mol
Exact Mass583.30
IUPAC NameN-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1cccc(OCC)c1NCCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C33H40F3N3O3/c1-3-41-29-12-9-13-30(42-4-2)31(29)37-20-7-8-21-39-22-18-26(19-23-39)38-32(40)28-11-6-5-10-27(28)24-14-16-25(17-15-24)33(34,35)36/h5-6,9-17,26,37H,3-4,7-8,18-23H2,1-2H3,(H,38,40)
InChIKeyMTSLJPDQVKUISZ-UHFFFAOYSA-N
XLogP7.26
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675
ethyl 3-methyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995560
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995602
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
2-ethoxyethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 70027950
N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949063
N-[1-[4-[4-[2,6-bis(methylsulfanyl)phenyl]butanoylamino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949137
methyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995535
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949151
propyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995694
N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949210

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139949097) is N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCOc1cccc(OCC)c1NCCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MTSLJPDQVKUISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N3O3/c1-3-41-29-12-9-13-30(42-4-2)31(29)37-20-7-8-21-39-22-18-26(19-23-39)38-32(40)28-11-6-5-10-27(28)24-14-16-25(17-15-24)33(34,35)36/h5-6,9-17,26,37H,3-4,7-8,18-23H2,1-2H3,(H,38,40).
What are the key properties of N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 583.70 g/mol, XLogP of 7.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139949097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).