(3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C16H17F3N2O3 — CID 95622347

IUPAC(3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(N[C@H]1CCc2c(O)cccc21)[C@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)8-21-7-9(6-14(21)23)15(24)20-12-5-4-11-10(12)2-1-3-13(11)22/h1-3,9,12,22H,4-8H2,(H,20,24)/t9-,12-/m0/s1
InChIKeyOQYPCCLGIMEXKS-CABZTGNLSA-N
MW342.32 g/mol
LogP1.91
Rot. Bonds3

About (3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 95622347) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is (3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID95622347
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name(3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(N[C@H]1CCc2c(O)cccc21)[C@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)8-21-7-9(6-14(21)23)15(24)20-12-5-4-11-10(12)2-1-3-13(11)22/h1-3,9,12,22H,4-8H2,(H,20,24)/t9-,12-/m0/s1
InChIKeyOQYPCCLGIMEXKS-CABZTGNLSA-N
XLogP1.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95614498
N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 56782269
4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148865
4-[[(3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148866
5-oxo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 119389668
(3S)-1-ethyl-N-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-5-oxopyrrolidine-3-carboxamide
CID 94660919
(3R)-1-(2,2-dimethylpropanoyl)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxamide
CID 96517030
(3S)-5-oxo-N-(2-phenylpropan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130133
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119
5-oxo-N-[(E)-3-phenylprop-2-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 75407299
(3R)-N-[[3-(methoxymethyl)phenyl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 94820599
(3R)-N-[2-methyl-2-(2-methylphenyl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 52843861

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 95622347) is (3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(N[C@H]1CCc2c(O)cccc21)[C@H]1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of (3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is OQYPCCLGIMEXKS-CABZTGNLSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c17-16(18,19)8-21-7-9(6-14(21)23)15(24)20-12-5-4-11-10(12)2-1-3-13(11)22/h1-3,9,12,22H,4-8H2,(H,20,24)/t9-,12-/m0/s1.
What are the key properties of (3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 342.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 95622347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).