2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide

C26H33F3N4O3 — CID 18426226

IUPAC2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide
SMILESCC(C)c1ccc(CN2CCC(CNC(=O)CNC(=O)c3cc(OC(F)(F)F)ccc3N)CC2)cc1
InChIInChI=1S/C26H33F3N4O3/c1-17(2)20-5-3-19(4-6-20)16-33-11-9-18(10-12-33)14-31-24(34)15-32-25(35)22-13-21(7-8-23(22)30)36-26(27,28)29/h3-8,13,17-18H,9-12,14-16,30H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyFKUVMYHDWMHSJH-UHFFFAOYSA-N
MW506.57 g/mol
LogP4.05
Rot. Bonds9

About 2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide

2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide (PubChem CID 18426226) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide
PubChem CID18426226
Molecular FormulaC26H33F3N4O3
Molecular Weight506.57 g/mol
Exact Mass506.25
IUPAC Name2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide
SMILESCC(C)c1ccc(CN2CCC(CNC(=O)CNC(=O)c3cc(OC(F)(F)F)ccc3N)CC2)cc1
InChIInChI=1S/C26H33F3N4O3/c1-17(2)20-5-3-19(4-6-20)16-33-11-9-18(10-12-33)14-31-24(34)15-32-25(35)22-13-21(7-8-23(22)30)36-26(27,28)29/h3-8,13,17-18H,9-12,14-16,30H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyFKUVMYHDWMHSJH-UHFFFAOYSA-N
XLogP4.05
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide
CID 57036588
2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
CID 508909
2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 508878
N-[2-oxo-2-[[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 508875
2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
CID 18426149
[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium
CID 54351951
tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate
CID 18426199
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
N-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-3-(trifluoromethoxy)benzamide
CID 508745
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55833151
N-(2-methylpropyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35160115

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide (CID 18426226) is 2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide is CC(C)c1ccc(CN2CCC(CNC(=O)CNC(=O)c3cc(OC(F)(F)F)ccc3N)CC2)cc1.
What is the InChIKey of 2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is FKUVMYHDWMHSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O3/c1-17(2)20-5-3-19(4-6-20)16-33-11-9-18(10-12-33)14-31-24(34)15-32-25(35)22-13-21(7-8-23(22)30)36-26(27,28)29/h3-8,13,17-18H,9-12,14-16,30H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of 2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide?
2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 506.57 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 18426226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).