[1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate

C25H28F4N4O4 — CID 59778427

IUPAC[1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCc1c(F)cccc1CNC(=O)C1(COC(=O)Nc2ccc(C(F)(F)F)cc2)CCN(C(=O)CN)CC1
InChIInChI=1S/C25H28F4N4O4/c1-16-17(3-2-4-20(16)26)14-31-22(35)24(9-11-33(12-10-24)21(34)13-30)15-37-23(36)32-19-7-5-18(6-8-19)25(27,28)29/h2-8H,9-15,30H2,1H3,(H,31,35)(H,32,36)
InChIKeyZHTBGGBIJRPBQR-UHFFFAOYSA-N
MW524.52 g/mol
LogP3.59
Rot. Bonds7

About [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate

[1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 59778427) has the molecular formula C25H28F4N4O4 and a molecular weight of 524.52 g/mol. Its IUPAC name is [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID59778427
Molecular FormulaC25H28F4N4O4
Molecular Weight524.52 g/mol
Exact Mass524.20
IUPAC Name[1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCc1c(F)cccc1CNC(=O)C1(COC(=O)Nc2ccc(C(F)(F)F)cc2)CCN(C(=O)CN)CC1
InChIInChI=1S/C25H28F4N4O4/c1-16-17(3-2-4-20(16)26)14-31-22(35)24(9-11-33(12-10-24)21(34)13-30)15-37-23(36)32-19-7-5-18(6-8-19)25(27,28)29/h2-8H,9-15,30H2,1H3,(H,31,35)(H,32,36)
InChIKeyZHTBGGBIJRPBQR-UHFFFAOYSA-N
XLogP3.59
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 59778463
[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778466
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 25025604
[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]carbamic acid
CID 69162784
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
CID 59778578
[1-(2-aminoacetyl)-4-[(2-phenylacetyl)amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 91165724
2-[(2-fluorophenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108997575
tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59778424
1-(2-aminoacetyl)-4-[(2-carbamoyl-5-ethylphenoxy)methyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide
CID 25025220
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate
CID 59778602
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90552592

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate (CID 59778427) is [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate is Cc1c(F)cccc1CNC(=O)C1(COC(=O)Nc2ccc(C(F)(F)F)cc2)CCN(C(=O)CN)CC1.
What is the InChIKey of [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is ZHTBGGBIJRPBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O4/c1-16-17(3-2-4-20(16)26)14-31-22(35)24(9-11-33(12-10-24)21(34)13-30)15-37-23(36)32-19-7-5-18(6-8-19)25(27,28)29/h2-8H,9-15,30H2,1H3,(H,31,35)(H,32,36).
What are the key properties of [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate?
[1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 524.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59778427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).