[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene

C26H31F6N3O4 — CID 143245446

IUPAC[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC(=O)CN1C[C@@H](COC(N)=O)CC[C@H]1c1ccccc1
InChIInChI=1S/C15H21N3O3.C11H10F6O/c16-14(19)9-18-8-11(10-21-15(17)20)6-7-13(18)12-4-2-1-3-5-12;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h1-5,11,13H,6-10H2,(H2,16,19)(H2,17,20);3-6H,1-2H3/t11-,13-;6-/m01/s1
InChIKeyNJZAAANMOXXKIQ-MGCMXJSBSA-N
MW563.54 g/mol
LogP5.45
Rot. Bonds7

About [(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene

[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245446) has the molecular formula C26H31F6N3O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is [(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID143245446
Molecular FormulaC26H31F6N3O4
Molecular Weight563.54 g/mol
Exact Mass563.22
IUPAC Name[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC(=O)CN1C[C@@H](COC(N)=O)CC[C@H]1c1ccccc1
InChIInChI=1S/C15H21N3O3.C11H10F6O/c16-14(19)9-18-8-11(10-21-15(17)20)6-7-13(18)12-4-2-1-3-5-12;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h1-5,11,13H,6-10H2,(H2,16,19)(H2,17,20);3-6H,1-2H3/t11-,13-;6-/m01/s1
InChIKeyNJZAAANMOXXKIQ-MGCMXJSBSA-N
XLogP5.45
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245551
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
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;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea
CID 143245368
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 [(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of [(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene (CID 143245446) is [(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for [(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for [(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene is CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC(=O)CN1C[C@@H](COC(N)=O)CC[C@H]1c1ccccc1.
What is the InChIKey of [(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is NJZAAANMOXXKIQ-MGCMXJSBSA-N. The full InChI is InChI=1S/C15H21N3O3.C11H10F6O/c16-14(19)9-18-8-11(10-21-15(17)20)6-7-13(18)12-4-2-1-3-5-12;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h1-5,11,13H,6-10H2,(H2,16,19)(H2,17,20);3-6H,1-2H3/t11-,13-;6-/m01/s1.
What are the key properties of [(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene?
[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 563.54 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).