(2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

C19H20F3N3O6 — CID 70805226

IUPAC(2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESO=C1C[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccccc2C(F)(F)F)[C@H](O)O1
InChIInChI=1S/C19H20F3N3O6/c20-19(21,22)11-5-2-1-4-10(11)16(28)23-9-14(26)25-7-3-6-13(25)17(29)24-12-8-15(27)31-18(12)30/h1-2,4-5,12-13,18,30H,3,6-9H2,(H,23,28)(H,24,29)/t12-,13-,18+/m0/s1
InChIKeyQYBORVBUWDJONF-ZJNRKIDTSA-N
MW443.38 g/mol
LogP0.18
Rot. Bonds5

About (2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 70805226) has the molecular formula C19H20F3N3O6 and a molecular weight of 443.38 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID70805226
Molecular FormulaC19H20F3N3O6
Molecular Weight443.38 g/mol
Exact Mass443.13
IUPAC Name(2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESO=C1C[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccccc2C(F)(F)F)[C@H](O)O1
InChIInChI=1S/C19H20F3N3O6/c20-19(21,22)11-5-2-1-4-10(11)16(28)23-9-14(26)25-7-3-6-13(25)17(29)24-12-8-15(27)31-18(12)30/h1-2,4-5,12-13,18,30H,3,6-9H2,(H,23,28)(H,24,29)/t12-,13-,18+/m0/s1
InChIKeyQYBORVBUWDJONF-ZJNRKIDTSA-N
XLogP0.18
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 70805313
N-cyclopropyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 136526356
N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 119489961
N-[(2S)-1-[(2S)-2-[[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-methylpyridine-3-carboxamide
CID 70805341
(2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043883
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-(trifluoromethyl)benzamide
CID 119415885
N-[2-(cycloheptylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 119619762
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-6-[[2-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91411248
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110754577
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 71304903
(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59730823
(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59730839

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 70805226) is (2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is O=C1C[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccccc2C(F)(F)F)[C@H](O)O1.
What is the InChIKey of (2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is QYBORVBUWDJONF-ZJNRKIDTSA-N. The full InChI is InChI=1S/C19H20F3N3O6/c20-19(21,22)11-5-2-1-4-10(11)16(28)23-9-14(26)25-7-3-6-13(25)17(29)24-12-8-15(27)31-18(12)30/h1-2,4-5,12-13,18,30H,3,6-9H2,(H,23,28)(H,24,29)/t12-,13-,18+/m0/s1.
What are the key properties of (2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 443.38 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70805226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).