2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C24H26F3N5O2 — CID 508878

IUPAC2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESN#Cc1ccc(CN2CCC(CNC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)CC2)cc1
InChIInChI=1S/C24H26F3N5O2/c25-24(26,27)19-5-6-21(29)20(11-19)23(34)31-14-22(33)30-13-17-7-9-32(10-8-17)15-18-3-1-16(12-28)2-4-18/h1-6,11,17H,7-10,13-15,29H2,(H,30,33)(H,31,34)
InChIKeyTWEUXHNZSXBQNZ-UHFFFAOYSA-N
MW473.50 g/mol
LogP2.92
Rot. Bonds7

About 2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 508878) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID508878
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESN#Cc1ccc(CN2CCC(CNC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)CC2)cc1
InChIInChI=1S/C24H26F3N5O2/c25-24(26,27)19-5-6-21(29)20(11-19)23(34)31-14-22(33)30-13-17-7-9-32(10-8-17)15-18-3-1-16(12-28)2-4-18/h1-6,11,17H,7-10,13-15,29H2,(H,30,33)(H,31,34)
InChIKeyTWEUXHNZSXBQNZ-UHFFFAOYSA-N
XLogP2.92
TPSA111.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.92
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-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
CID 508909
2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide
CID 18426226
2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
CID 18426149
6-amino-5-chloro-N-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 22262634
2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 54482626
N-[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-hydroxyphenyl]pyrrolidine-1-carboxamide
CID 54213786
6-amino-5-chloro-2-oxo-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1H-pyridine-3-carboxamide
CID 22262678
2-chloro-N-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)benzamide
CID 90650438
2-amino-N-[2-[[(3S)-1-[[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 57038752
2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 174424388
2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 142028243
tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate
CID 18426199

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 508878) is 2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is N#Cc1ccc(CN2CCC(CNC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)CC2)cc1.
What is the InChIKey of 2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is TWEUXHNZSXBQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c25-24(26,27)19-5-6-21(29)20(11-19)23(34)31-14-22(33)30-13-17-7-9-32(10-8-17)15-18-3-1-16(12-28)2-4-18/h1-6,11,17H,7-10,13-15,29H2,(H,30,33)(H,31,34).
What are the key properties of 2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 473.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 508878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).