[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid

C17H18F6N2O3 — CID 118023457

IUPAC[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESC[C@@H]1[C@H](c2ccccc2)CC(N(CC(F)(F)F)C(=O)O)C(=O)N1CC(F)(F)F
InChIInChI=1S/C17H18F6N2O3/c1-10-12(11-5-3-2-4-6-11)7-13(14(26)24(10)8-16(18,19)20)25(15(27)28)9-17(21,22)23/h2-6,10,12-13H,7-9H2,1H3,(H,27,28)/t10-,12-,13?/m1/s1
InChIKeyMNYLSPVQPGNXNV-HLVWMGJTSA-N
MW412.33 g/mol
LogP3.86
Rot. Bonds4

About [(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid

[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 118023457) has the molecular formula C17H18F6N2O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is [(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID118023457
Molecular FormulaC17H18F6N2O3
Molecular Weight412.33 g/mol
Exact Mass412.12
IUPAC Name[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESC[C@@H]1[C@H](c2ccccc2)CC(N(CC(F)(F)F)C(=O)O)C(=O)N1CC(F)(F)F
InChIInChI=1S/C17H18F6N2O3/c1-10-12(11-5-3-2-4-6-11)7-13(14(26)24(10)8-16(18,19)20)25(15(27)28)9-17(21,22)23/h2-6,10,12-13H,7-9H2,1H3,(H,27,28)/t10-,12-,13?/m1/s1
InChIKeyMNYLSPVQPGNXNV-HLVWMGJTSA-N
XLogP3.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]benzoic acid
CID 134491123
tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid
CID 87560603
tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid
CID 68746357
tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid
CID 87561329
3-amino-5-benzyl-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 123559895
(5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
CID 118030707
(3S,5S,6R)-3-amino-5-(2-fluoro-3-methylphenyl)-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 68748739
2,2,2-trifluoro-1-[(1R,2R)-2-phenylcyclopropyl]ethanone
CID 45081115
N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzamide
CID 61410101
N-(2-hydroxy-2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 79039782
2,2,2-trifluoro-N-[(4-methylpiperidin-4-yl)methyl]-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297906
(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-6,7-dihydro-4H-1-benzofuran]-2'-carboxamide
CID 175969307

Frequently Asked Questions

What is the IUPAC name of [(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid (CID 118023457) is [(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid is C[C@@H]1[C@H](c2ccccc2)CC(N(CC(F)(F)F)C(=O)O)C(=O)N1CC(F)(F)F.
What is the InChIKey of [(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is MNYLSPVQPGNXNV-HLVWMGJTSA-N. The full InChI is InChI=1S/C17H18F6N2O3/c1-10-12(11-5-3-2-4-6-11)7-13(14(26)24(10)8-16(18,19)20)25(15(27)28)9-17(21,22)23/h2-6,10,12-13H,7-9H2,1H3,(H,27,28)/t10-,12-,13?/m1/s1.
What are the key properties of [(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid?
[(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 412.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 118023457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).