[(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate

C28H31F3N4O7 — CID 126714062

IUPAC[(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1ccc([C@@H](Oc2ccc(C(=O)N[C@H]3CCCN(C(=O)O[C@@H]4CCOC4=O)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N4O7/c1-16-5-7-18(8-6-16)23(17(2)33-26(38)28(29,30)31)41-20-9-10-21(32-14-20)24(36)34-19-4-3-12-35(15-19)27(39)42-22-11-13-40-25(22)37/h5-10,14,17,19,22-23H,3-4,11-13,15H2,1-2H3,(H,33,38)(H,34,36)/t17-,19-,22+,23-/m0/s1
InChIKeyPUEVPLUZUYCAJI-ZNUVSDCZSA-N
MW592.57 g/mol
LogP3.22
Rot. Bonds8

About [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate

[(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 126714062) has the molecular formula C28H31F3N4O7 and a molecular weight of 592.57 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID126714062
Molecular FormulaC28H31F3N4O7
Molecular Weight592.57 g/mol
Exact Mass592.21
IUPAC Name[(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1ccc([C@@H](Oc2ccc(C(=O)N[C@H]3CCCN(C(=O)O[C@@H]4CCOC4=O)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N4O7/c1-16-5-7-18(8-6-16)23(17(2)33-26(38)28(29,30)31)41-20-9-10-21(32-14-20)24(36)34-19-4-3-12-35(15-19)27(39)42-22-11-13-40-25(22)37/h5-10,14,17,19,22-23H,3-4,11-13,15H2,1-2H3,(H,33,38)(H,34,36)/t17-,19-,22+,23-/m0/s1
InChIKeyPUEVPLUZUYCAJI-ZNUVSDCZSA-N
XLogP3.22
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 140907409
5-[1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(3R)-5-oxooxolane-3-carbonyl]pyrrolidin-3-yl]pyridine-2-carboxamide
CID 135322180
5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]pyridine-2-carboxamide
CID 126714058
(3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 135322087
[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate
CID 135322173
4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide
CID 162648966
4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]propoxy]-2-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]benzoic acid
CID 146222242
[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-2-carbonyl)amino]propoxy]benzoate
CID 135322049
N-cyclohexyl-5-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109182975
tert-butyl (3S)-3-[[5-[2-[4-cyclopropyl-N-(1,2-oxazole-3-carbonyl)anilino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 175152590
N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide
CID 44516657
N-cyclobutyl-5-methylpyridine-2-carboxamide
CID 170056265

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate (CID 126714062) is [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate is Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@H]3CCCN(C(=O)O[C@@H]4CCOC4=O)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is PUEVPLUZUYCAJI-ZNUVSDCZSA-N. The full InChI is InChI=1S/C28H31F3N4O7/c1-16-5-7-18(8-6-16)23(17(2)33-26(38)28(29,30)31)41-20-9-10-21(32-14-20)24(36)34-19-4-3-12-35(15-19)27(39)42-22-11-13-40-25(22)37/h5-10,14,17,19,22-23H,3-4,11-13,15H2,1-2H3,(H,33,38)(H,34,36)/t17-,19-,22+,23-/m0/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
[(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 592.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] (3S)-3-[[5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 126714062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).