but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide

C32H40FN7O7S — CID 68665294

IUPACbut-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide
SMILESCC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1CCc1nccs1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H36FN7O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h3-6,9,14,19-21,30H,7-8,10-13,15-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t20-,21+;/m1./s1
InChIKeyAKNZGRUZOHHXPA-BHDTVMLSSA-N
MW685.78 g/mol
LogP2.30
Rot. Bonds11

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

but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide (PubChem CID 68665294) has the molecular formula C32H40FN7O7S and a molecular weight of 685.78 g/mol. Its IUPAC name is but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide
PubChem CID68665294
Molecular FormulaC32H40FN7O7S
Molecular Weight685.78 g/mol
Exact Mass685.27
IUPAC Namebut-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide
SMILESCC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1CCc1nccs1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H36FN7O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h3-6,9,14,19-21,30H,7-8,10-13,15-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t20-,21+;/m1./s1
InChIKeyAKNZGRUZOHHXPA-BHDTVMLSSA-N
XLogP2.30
TPSA180.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide (CID 68665294) is but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide is CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1CCc1nccs1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide?
The InChIKey is AKNZGRUZOHHXPA-BHDTVMLSSA-N. The full InChI is InChI=1S/C28H36FN7O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h3-6,9,14,19-21,30H,7-8,10-13,15-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t20-,21+;/m1./s1.
What are the key properties of but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide?
but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide has a molecular weight of 685.78 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 68665294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).