1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide

C28H34FN7O3S — CID 68824251

IUPAC1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide
SMILESCC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1C=Cc1nccs1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C28H34FN7O3S/c1-19(2)18-35(21-15-20(16-30-17-21)27(37)34-10-12-39-13-11-34)28(38)26-24(7-8-25-31-9-14-40-25)36(33-32-26)23-6-4-3-5-22(23)29/h3-9,14,19-21,30H,10-13,15-18H2,1-2H3/t20-,21+/m1/s1
InChIKeyXUBBQTPHHFMRCQ-RTWAWAEBSA-N
MW567.69 g/mol
LogP2.97
Rot. Bonds8

About 1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide

1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide (PubChem CID 68824251) has the molecular formula C28H34FN7O3S and a molecular weight of 567.69 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide
PubChem CID68824251
Molecular FormulaC28H34FN7O3S
Molecular Weight567.69 g/mol
Exact Mass567.24
IUPAC Name1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide
SMILESCC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1C=Cc1nccs1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C28H34FN7O3S/c1-19(2)18-35(21-15-20(16-30-17-21)27(37)34-10-12-39-13-11-34)28(38)26-24(7-8-25-31-9-14-40-25)36(33-32-26)23-6-4-3-5-22(23)29/h3-9,14,19-21,30H,10-13,15-18H2,1-2H3/t20-,21+/m1/s1
InChIKeyXUBBQTPHHFMRCQ-RTWAWAEBSA-N
XLogP2.97
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide (CID 68824251) is 1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide is CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1C=Cc1nccs1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of 1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide?
The InChIKey is XUBBQTPHHFMRCQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H34FN7O3S/c1-19(2)18-35(21-15-20(16-30-17-21)27(37)34-10-12-39-13-11-34)28(38)26-24(7-8-25-31-9-14-40-25)36(33-32-26)23-6-4-3-5-22(23)29/h3-9,14,19-21,30H,10-13,15-18H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide?
1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethenyl]triazole-4-carboxamide is sourced from PubChem (CID 68824251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).