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

C31H37F6N5O4 — CID 143245581

IUPAC2-[(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
SMILESCO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1noc(C)c1NC(=O)NC[C@H]1CC[C@@H](c2ccccc2)N(CC(N)=O)C1
InChIInChI=1S/C20H27N5O3.C11H10F6O/c1-13-19(14(2)28-24-13)23-20(27)22-10-15-8-9-17(16-6-4-3-5-7-16)25(11-15)12-18(21)26;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-7,15,17H,8-12H2,1-2H3,(H2,21,26)(H2,22,23,27);3-6H,1-2H3/t15-,17+;6-/m11/s1
InChIKeyOWKNWLCJXLCFAV-FZAUBRTESA-N
MW657.66 g/mol
LogP6.78
Rot. Bonds8

About 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

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 (PubChem CID 143245581) has the molecular formula C31H37F6N5O4 and a molecular weight of 657.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID143245581
Molecular FormulaC31H37F6N5O4
Molecular Weight657.66 g/mol
Exact Mass657.27
IUPAC Name2-[(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
SMILESCO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1noc(C)c1NC(=O)NC[C@H]1CC[C@@H](c2ccccc2)N(CC(N)=O)C1
InChIInChI=1S/C20H27N5O3.C11H10F6O/c1-13-19(14(2)28-24-13)23-20(27)22-10-15-8-9-17(16-6-4-3-5-7-16)25(11-15)12-18(21)26;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-7,15,17H,8-12H2,1-2H3,(H2,21,26)(H2,22,23,27);3-6H,1-2H3/t15-,17+;6-/m11/s1
InChIKeyOWKNWLCJXLCFAV-FZAUBRTESA-N
XLogP6.78
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.66
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245452
[(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
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95326935
2-[(2S,5S)-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245392
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 2810659
1-[[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 11621619
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
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2-fluorophenyl)methyl]urea
CID 47480737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1noc(C)c1NC(=O)NC[C@H]1CC[C@@H](c2ccccc2)N(CC(N)=O)C1.
What is the InChIKey of 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?
The InChIKey is OWKNWLCJXLCFAV-FZAUBRTESA-N. The full InChI is InChI=1S/C20H27N5O3.C11H10F6O/c1-13-19(14(2)28-24-13)23-20(27)22-10-15-8-9-17(16-6-4-3-5-7-16)25(11-15)12-18(21)26;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-7,15,17H,8-12H2,1-2H3,(H2,21,26)(H2,22,23,27);3-6H,1-2H3/t15-,17+;6-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 657.66 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143245581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).