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

C30H33F3N4O6 — CID 126714058

IUPAC5-[(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
SMILESC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C(=O)N[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)nc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C30H33F3N4O6/c1-17(35-29(41)30(31,32)33)26(20-8-6-19(7-9-20)18-4-5-18)43-23-10-11-24(34-14-23)27(39)36-22-3-2-12-37(15-22)28(40)21-13-25(38)42-16-21/h6-11,14,17-18,21-22,26H,2-5,12-13,15-16H2,1H3,(H,35,41)(H,36,39)/t17-,21+,22-,26-/m0/s1
InChIKeyFVGKVMLRLPFRLD-OQGNEYSTSA-N
MW602.61 g/mol
LogP3.43
Rot. Bonds9

About 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

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 (PubChem CID 126714058) has the molecular formula C30H33F3N4O6 and a molecular weight of 602.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID126714058
Molecular FormulaC30H33F3N4O6
Molecular Weight602.61 g/mol
Exact Mass602.24
IUPAC Name5-[(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
SMILESC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C(=O)N[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)nc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C30H33F3N4O6/c1-17(35-29(41)30(31,32)33)26(20-8-6-19(7-9-20)18-4-5-18)43-23-10-11-24(34-14-23)27(39)36-22-3-2-12-37(15-22)28(40)21-13-25(38)42-16-21/h6-11,14,17-18,21-22,26H,2-5,12-13,15-16H2,1H3,(H,35,41)(H,36,39)/t17-,21+,22-,26-/m0/s1
InChIKeyFVGKVMLRLPFRLD-OQGNEYSTSA-N
XLogP3.43
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.61
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C(=O)N[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)nc1)c1ccc(C2CC2)cc1.
What is the InChIKey of 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?
The InChIKey is FVGKVMLRLPFRLD-OQGNEYSTSA-N. The full InChI is InChI=1S/C30H33F3N4O6/c1-17(35-29(41)30(31,32)33)26(20-8-6-19(7-9-20)18-4-5-18)43-23-10-11-24(34-14-23)27(39)36-22-3-2-12-37(15-22)28(40)21-13-25(38)42-16-21/h6-11,14,17-18,21-22,26H,2-5,12-13,15-16H2,1H3,(H,35,41)(H,36,39)/t17-,21+,22-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 602.61 g/mol, XLogP of 3.43, 9 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-cyclopropylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 126714058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).