(2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide

C20H34F3N3O4 — CID 51033183

IUPAC(2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)NC(C(=O)N1CCCCC1)C(O)(CC)CC
InChIInChI=1S/C20H34F3N3O4/c1-5-13(4)14(24-18(29)20(21,22)23)16(27)25-15(19(30,6-2)7-3)17(28)26-11-9-8-10-12-26/h13-15,30H,5-12H2,1-4H3,(H,24,29)(H,25,27)/t13-,14-,15?/m0/s1
InChIKeyUDQHOADHRSJRHY-ZYOSVBKOSA-N
MW437.50 g/mol
LogP2.13
Rot. Bonds9

About (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide

(2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide (PubChem CID 51033183) has the molecular formula C20H34F3N3O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
PubChem CID51033183
Molecular FormulaC20H34F3N3O4
Molecular Weight437.50 g/mol
Exact Mass437.25
IUPAC Name(2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)NC(C(=O)N1CCCCC1)C(O)(CC)CC
InChIInChI=1S/C20H34F3N3O4/c1-5-13(4)14(24-18(29)20(21,22)23)16(27)25-15(19(30,6-2)7-3)17(28)26-11-9-8-10-12-26/h13-15,30H,5-12H2,1-4H3,(H,24,29)(H,25,27)/t13-,14-,15?/m0/s1
InChIKeyUDQHOADHRSJRHY-ZYOSVBKOSA-N
XLogP2.13
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide with MolForge

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Related Compounds

(2S,3R)-3-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
CID 102590703
2,2,2-trifluoro-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)acetamide
CID 62490280
(3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl)urea
CID 60634937
(3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl)urea
CID 60634981
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide
CID 140733709
2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide
CID 162277558
2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 110280633
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
2-ethyl-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]butanamide
CID 95747727
butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 101287794
2-amino-2-ethyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 79809452
[(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 154168342

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The IUPAC name of (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide (CID 51033183) is (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide.
What is the SMILES notation for (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The canonical SMILES for (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide is CC[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)NC(C(=O)N1CCCCC1)C(O)(CC)CC.
What is the InChIKey of (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The InChIKey is UDQHOADHRSJRHY-ZYOSVBKOSA-N. The full InChI is InChI=1S/C20H34F3N3O4/c1-5-13(4)14(24-18(29)20(21,22)23)16(27)25-15(19(30,6-2)7-3)17(28)26-11-9-8-10-12-26/h13-15,30H,5-12H2,1-4H3,(H,24,29)(H,25,27)/t13-,14-,15?/m0/s1.
What are the key properties of (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
(2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide has a molecular weight of 437.50 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(3-ethyl-3-hydroxy-1-oxo-1-piperidin-1-ylpentan-2-yl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide is sourced from PubChem (CID 51033183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).