1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide

C26H32F6N2O4S — CID 143245551

IUPAC1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide
SMILESCO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CS(=O)(=O)C[C@H]1CC[C@@H](c2ccccc2)N(CC(N)=O)C1
InChIInChI=1S/C15H22N2O3S.C11H10F6O/c1-21(19,20)11-12-7-8-14(13-5-3-2-4-6-13)17(9-12)10-15(16)18;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h2-6,12,14H,7-11H2,1H3,(H2,16,18);3-6H,1-2H3/t12-,14-;6-/m01/s1
InChIKeyGQOCPTDHCDPVAK-UUOOACJNSA-N
MW582.61 g/mol
LogP5.40
Rot. Bonds7

About 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide

1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide (PubChem CID 143245551) has the molecular formula C26H32F6N2O4S and a molecular weight of 582.61 g/mol. Its IUPAC name is 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide.

Molecular Properties

Compound Name1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide
PubChem CID143245551
Molecular FormulaC26H32F6N2O4S
Molecular Weight582.61 g/mol
Exact Mass582.20
IUPAC Name1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide
SMILESCO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CS(=O)(=O)C[C@H]1CC[C@@H](c2ccccc2)N(CC(N)=O)C1
InChIInChI=1S/C15H22N2O3S.C11H10F6O/c1-21(19,20)11-12-7-8-14(13-5-3-2-4-6-13)17(9-12)10-15(16)18;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h2-6,12,14H,7-11H2,1H3,(H2,16,18);3-6H,1-2H3/t12-,14-;6-/m01/s1
InChIKeyGQOCPTDHCDPVAK-UUOOACJNSA-N
XLogP5.40
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245452
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
2-[(2S,5S)-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245392
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)-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
2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245438
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
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
CID 86606055

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide?
The IUPAC name of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide (CID 143245551) is 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide.
What is the SMILES notation for 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide?
The canonical SMILES for 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide is CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CS(=O)(=O)C[C@H]1CC[C@@H](c2ccccc2)N(CC(N)=O)C1.
What is the InChIKey of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide?
The InChIKey is GQOCPTDHCDPVAK-UUOOACJNSA-N. The full InChI is InChI=1S/C15H22N2O3S.C11H10F6O/c1-21(19,20)11-12-7-8-14(13-5-3-2-4-6-13)17(9-12)10-15(16)18;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h2-6,12,14H,7-11H2,1H3,(H2,16,18);3-6H,1-2H3/t12-,14-;6-/m01/s1.
What are the key properties of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide?
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide has a molecular weight of 582.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide is sourced from PubChem (CID 143245551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).