2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

C13H16F3N3O2 — CID 68953682

IUPAC2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESNC(C(=O)N1CCCC1)C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)9-4-3-8(7-18-9)11(20)10(17)12(21)19-5-1-2-6-19/h3-4,7,10-11,20H,1-2,5-6,17H2
InChIKeyVYBFTLCJVPOYKE-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.08
Rot. Bonds3

About 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (PubChem CID 68953682) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
PubChem CID68953682
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESNC(C(=O)N1CCCC1)C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)9-4-3-8(7-18-9)11(20)10(17)12(21)19-5-1-2-6-19/h3-4,7,10-11,20H,1-2,5-6,17H2
InChIKeyVYBFTLCJVPOYKE-UHFFFAOYSA-N
XLogP1.08
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 168273590
(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 168283410
N-cyclopropyl-4-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-1H-pyrrole-2-carboxamide
CID 156022029
N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379713
2-Amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one, (2R,3S)-
CID 11535990
12-(dimethylamino)-N-(2-hydroxy-2-pyridin-3-ylethyl)dodecanamide
CID 71524774
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyridin-2-ylbutanamide
CID 72002747
2-Amino-3-hydroxy-3-(pyridin-3-yl)propanoic acid
CID 4225900
(2R,3S)-2-amino-3-hydroxy-3-pyridin-3-yl-1-pyrrolidin-1-ylpropan-1-one
CID 11544052
(2S)-2-amino-3-hydroxy-3-pyridin-3-ylpropanoic acid
CID 53799361
3-Hydroxy-3-pyridin-3-ylpropanamide
CID 101807925
N-[2-hydroxy-2-(1-methyl-1H-pyrrol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 76147607

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (CID 68953682) is 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is NC(C(=O)N1CCCC1)C(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The InChIKey is VYBFTLCJVPOYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)9-4-3-8(7-18-9)11(20)10(17)12(21)19-5-1-2-6-19/h3-4,7,10-11,20H,1-2,5-6,17H2.
What are the key properties of 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one has a molecular weight of 303.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 68953682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).