2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene

C32H37F6N3O2 — CID 143245452

IUPAC2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCOC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC(=O)CN1CC(CNCc2ccccc2)CCC1c1ccccc1
InChIInChI=1S/C21H27N3O.C11H10F6O/c22-21(25)16-24-15-18(14-23-13-17-7-3-1-4-8-17)11-12-20(24)19-9-5-2-6-10-19;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h1-10,18,20,23H,11-16H2,(H2,22,25);3-6H,1-2H3
InChIKeyOADGEKYKSHSPEU-UHFFFAOYSA-N
MW609.66 g/mol
LogP7.15
Rot. Bonds9

About 2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene

2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245452) has the molecular formula C32H37F6N3O2 and a molecular weight of 609.66 g/mol. Its IUPAC name is 2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143245452
Molecular FormulaC32H37F6N3O2
Molecular Weight609.66 g/mol
Exact Mass609.28
IUPAC Name2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCOC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC(=O)CN1CC(CNCc2ccccc2)CCC1c1ccccc1
InChIInChI=1S/C21H27N3O.C11H10F6O/c22-21(25)16-24-15-18(14-23-13-17-7-3-1-4-8-17)11-12-20(24)19-9-5-2-6-10-19;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h1-10,18,20,23H,11-16H2,(H2,22,25);3-6H,1-2H3
InChIKeyOADGEKYKSHSPEU-UHFFFAOYSA-N
XLogP7.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 143245446
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245551
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-[(2-oxopiperidin-1-yl)methyl]-2-phenylpiperidin-1-yl]acetamide
CID 143245500
2-[(2S,5R)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]-2-phenylpiperidin-1-yl]acetamide;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 143245581
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea
CID 143245368
2-[(2S,5S)-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245392
2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245507
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate
CID 142807949
acetamide;N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide;cyclobutylbenzene;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 157466213
2-(benzylamino)-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 113268835
2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245438
1-(1-propan-2-ylpyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 61208893

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene (CID 143245452) is 2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene is COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC(=O)CN1CC(CNCc2ccccc2)CCC1c1ccccc1.
What is the InChIKey of 2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is OADGEKYKSHSPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.C11H10F6O/c22-21(25)16-24-15-18(14-23-13-17-7-3-1-4-8-17)11-12-20(24)19-9-5-2-6-10-19;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h1-10,18,20,23H,11-16H2,(H2,22,25);3-6H,1-2H3.
What are the key properties of 2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 609.66 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).