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

C27H29F3N4O6 — CID 135322180

IUPAC5-[1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(3R)-5-oxooxolane-3-carbonyl]pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCc1ccc(C(Oc2ccc(C(=O)N[C@@H]3CCN(C(=O)[C@H]4COC(=O)C4)C3)nc2)C(C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N4O6/c1-15-3-5-17(6-4-15)23(16(2)32-26(38)27(28,29)30)40-20-7-8-21(31-12-20)24(36)33-19-9-10-34(13-19)25(37)18-11-22(35)39-14-18/h3-8,12,16,18-19,23H,9-11,13-14H2,1-2H3,(H,32,38)(H,33,36)/t16?,18-,19-,23?/m1/s1
InChIKeyZARCAIKHYQTHEQ-VROYJQPTSA-N
MW562.55 g/mol
LogP2.47
Rot. Bonds8

About 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

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 (PubChem CID 135322180) has the molecular formula C27H29F3N4O6 and a molecular weight of 562.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(3R)-5-oxooxolane-3-carbonyl]pyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID135322180
Molecular FormulaC27H29F3N4O6
Molecular Weight562.55 g/mol
Exact Mass562.20
IUPAC Name5-[1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-[(3R)-1-[(3R)-5-oxooxolane-3-carbonyl]pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCc1ccc(C(Oc2ccc(C(=O)N[C@@H]3CCN(C(=O)[C@H]4COC(=O)C4)C3)nc2)C(C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N4O6/c1-15-3-5-17(6-4-15)23(16(2)32-26(38)27(28,29)30)40-20-7-8-21(31-12-20)24(36)33-19-9-10-34(13-19)25(37)18-11-22(35)39-14-18/h3-8,12,16,18-19,23H,9-11,13-14H2,1-2H3,(H,32,38)(H,33,36)/t16?,18-,19-,23?/m1/s1
InChIKeyZARCAIKHYQTHEQ-VROYJQPTSA-N
XLogP2.47
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(Oc2ccc(C(=O)N[C@@H]3CCN(C(=O)[C@H]4COC(=O)C4)C3)nc2)C(C)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is ZARCAIKHYQTHEQ-VROYJQPTSA-N. The full InChI is InChI=1S/C27H29F3N4O6/c1-15-3-5-17(6-4-15)23(16(2)32-26(38)27(28,29)30)40-20-7-8-21(31-12-20)24(36)33-19-9-10-34(13-19)25(37)18-11-22(35)39-14-18/h3-8,12,16,18-19,23H,9-11,13-14H2,1-2H3,(H,32,38)(H,33,36)/t16?,18-,19-,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 562.55 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135322180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).