2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C32H34F3N3O3 — CID 5199983

IUPAC2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCC2CCCO2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H34F3N3O3/c33-32(34,35)25-9-4-8-24(19-25)30(39)37-26-11-12-29(28(20-26)31(40)36-21-27-10-5-17-41-27)38-15-13-23(14-16-38)18-22-6-2-1-3-7-22/h1-4,6-9,11-12,19-20,23,27H,5,10,13-18,21H2,(H,36,40)(H,37,39)
InChIKeyYUKCWSVJGBRDIA-UHFFFAOYSA-N
MW565.64 g/mol
LogP6.33
Rot. Bonds8

About 2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 5199983) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID5199983
Molecular FormulaC32H34F3N3O3
Molecular Weight565.64 g/mol
Exact Mass565.26
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCC2CCCO2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H34F3N3O3/c33-32(34,35)25-9-4-8-24(19-25)30(39)37-26-11-12-29(28(20-26)31(40)36-21-27-10-5-17-41-27)38-15-13-23(14-16-38)18-22-6-2-1-3-7-22/h1-4,6-9,11-12,19-20,23,27H,5,10,13-18,21H2,(H,36,40)(H,37,39)
InChIKeyYUKCWSVJGBRDIA-UHFFFAOYSA-N
XLogP6.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-5-[(3-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 3961147
2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98324653
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 3504793
2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1066768
2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4589733
2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98420900
2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98324626
2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98425742
5-(1-adamantylcarbamoylamino)-2-(4-benzylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98324628
5-[(3-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42757273
2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 42757263
N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3926906

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 5199983) is 2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCC2CCCO2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is YUKCWSVJGBRDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c33-32(34,35)25-9-4-8-24(19-25)30(39)37-26-11-12-29(28(20-26)31(40)36-21-27-10-5-17-41-27)38-15-13-23(14-16-38)18-22-6-2-1-3-7-22/h1-4,6-9,11-12,19-20,23,27H,5,10,13-18,21H2,(H,36,40)(H,37,39).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 565.64 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 5199983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).