5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide

C28H31F3N4O6 — CID 126713916

IUPAC5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide
SMILESCc1ccc([C@@H](Oc2ccc(C(=O)N[C@@H]3CCCN(C(=O)[C@@H]4CCC(=O)O4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N4O6/c1-16-5-7-18(8-6-16)24(17(2)33-27(39)28(29,30)31)40-20-9-10-21(32-14-20)25(37)34-19-4-3-13-35(15-19)26(38)22-11-12-23(36)41-22/h5-10,14,17,19,22,24H,3-4,11-13,15H2,1-2H3,(H,33,39)(H,34,37)/t17-,19+,22-,24-/m0/s1
InChIKeyIHSJODAUGPFFCM-ITNQAFBNSA-N
MW576.57 g/mol
LogP3.00
Rot. Bonds8

About 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide

5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide (PubChem CID 126713916) has the molecular formula C28H31F3N4O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide
PubChem CID126713916
Molecular FormulaC28H31F3N4O6
Molecular Weight576.57 g/mol
Exact Mass576.22
IUPAC Name5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide
SMILESCc1ccc([C@@H](Oc2ccc(C(=O)N[C@@H]3CCCN(C(=O)[C@@H]4CCC(=O)O4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N4O6/c1-16-5-7-18(8-6-16)24(17(2)33-27(39)28(29,30)31)40-20-9-10-21(32-14-20)25(37)34-19-4-3-13-35(15-19)26(38)22-11-12-23(36)41-22/h5-10,14,17,19,22,24H,3-4,11-13,15H2,1-2H3,(H,33,39)(H,34,37)/t17-,19+,22-,24-/m0/s1
InChIKeyIHSJODAUGPFFCM-ITNQAFBNSA-N
XLogP3.00
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide (CID 126713916) is 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide is Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@@H]3CCCN(C(=O)[C@@H]4CCC(=O)O4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide?
The InChIKey is IHSJODAUGPFFCM-ITNQAFBNSA-N. The full InChI is InChI=1S/C28H31F3N4O6/c1-16-5-7-18(8-6-16)24(17(2)33-27(39)28(29,30)31)40-20-9-10-21(32-14-20)25(37)34-19-4-3-13-35(15-19)26(38)22-11-12-23(36)41-22/h5-10,14,17,19,22,24H,3-4,11-13,15H2,1-2H3,(H,33,39)(H,34,37)/t17-,19+,22-,24-/m0/s1.
What are the key properties of 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide?
5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 576.57 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 126713916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).