N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C16H19F3N2O3 — CID 165362024

IUPACN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)C1CCCN1C(=O)C(F)(F)F)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H19F3N2O3/c1-10(13(22)11-6-3-2-4-7-11)20-14(23)12-8-5-9-21(12)15(24)16(17,18)19/h2-4,6-7,10,12-13,22H,5,8-9H2,1H3,(H,20,23)/t10-,12?,13+/m0/s1
InChIKeyBAIZLVOLZPKUCN-RDWQBYKPSA-N
MW344.33 g/mol
LogP1.78
Rot. Bonds4

About N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 165362024) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID165362024
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC NameN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)C1CCCN1C(=O)C(F)(F)F)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H19F3N2O3/c1-10(13(22)11-6-3-2-4-7-11)20-14(23)12-8-5-9-21(12)15(24)16(17,18)19/h2-4,6-7,10,12-13,22H,5,8-9H2,1H3,(H,20,23)/t10-,12?,13+/m0/s1
InChIKeyBAIZLVOLZPKUCN-RDWQBYKPSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110347483
N-(2-methyl-6-propan-2-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343928
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
N-(2-chlorophenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343933
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
N-(2-benzoylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 614237
(2S)-N,N-diphenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 10618638
3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide
CID 19783022
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394
2-methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 165362024) is N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is C[C@H](NC(=O)C1CCCN1C(=O)C(F)(F)F)[C@@H](O)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is BAIZLVOLZPKUCN-RDWQBYKPSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-10(13(22)11-6-3-2-4-7-11)20-14(23)12-8-5-9-21(12)15(24)16(17,18)19/h2-4,6-7,10,12-13,22H,5,8-9H2,1H3,(H,20,23)/t10-,12?,13+/m0/s1.
What are the key properties of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 344.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165362024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).