(Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide

C27H26ClF3N2O7 — CID 73050891

IUPAC(Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide
SMILESO=C(O)/C=C\C(=O)O.O=C1C[C@@H](C(=O)NC2CCN(Cc3cc(F)cc(F)c3F)CC2)[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C23H22ClF3N2O3.C4H4O4/c24-15-3-1-13(2-4-15)22-18(11-20(30)32-22)23(31)28-17-5-7-29(8-6-17)12-14-9-16(25)10-19(26)21(14)27;5-3(6)1-2-4(7)8/h1-4,9-10,17-18,22H,5-8,11-12H2,(H,28,31);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-,22+;/m1./s1
InChIKeyYHZNRAXDBMALSG-QRBUKCCXSA-N
MW582.96 g/mol
LogP3.85
Rot. Bonds7

About (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide

(Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide (PubChem CID 73050891) has the molecular formula C27H26ClF3N2O7 and a molecular weight of 582.96 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide
PubChem CID73050891
Molecular FormulaC27H26ClF3N2O7
Molecular Weight582.96 g/mol
Exact Mass582.14
IUPAC Name(Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide
SMILESO=C(O)/C=C\C(=O)O.O=C1C[C@@H](C(=O)NC2CCN(Cc3cc(F)cc(F)c3F)CC2)[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C23H22ClF3N2O3.C4H4O4/c24-15-3-1-13(2-4-15)22-18(11-20(30)32-22)23(31)28-17-5-7-29(8-6-17)12-14-9-16(25)10-19(26)21(14)27;5-3(6)1-2-4(7)8/h1-4,9-10,17-18,22H,5-8,11-12H2,(H,28,31);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-,22+;/m1./s1
InChIKeyYHZNRAXDBMALSG-QRBUKCCXSA-N
XLogP3.85
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.96
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide with MolForge

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Related Compounds

(2S,3S)-N-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxamide
CID 70841676
(2R,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034925
(3S)-N-(1-benzylpiperidin-4-yl)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 93059092
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide
CID 18121065
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 8590045
1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
CID 70446673
N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46444939
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 33103568
N-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 42656174
(3S)-N-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 39354010
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391
3-[3-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908251

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide?
The IUPAC name of (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide (CID 73050891) is (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide?
The canonical SMILES for (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide is O=C(O)/C=C\C(=O)O.O=C1C[C@@H](C(=O)NC2CCN(Cc3cc(F)cc(F)c3F)CC2)[C@H](c2ccc(Cl)cc2)O1.
What is the InChIKey of (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide?
The InChIKey is YHZNRAXDBMALSG-QRBUKCCXSA-N. The full InChI is InChI=1S/C23H22ClF3N2O3.C4H4O4/c24-15-3-1-13(2-4-15)22-18(11-20(30)32-22)23(31)28-17-5-7-29(8-6-17)12-14-9-16(25)10-19(26)21(14)27;5-3(6)1-2-4(7)8/h1-4,9-10,17-18,22H,5-8,11-12H2,(H,28,31);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-,22+;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide?
(Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide has a molecular weight of 582.96 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(2R,3R)-2-(4-chlorophenyl)-5-oxo-N-[1-[(2,3,5-trifluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide is sourced from PubChem (CID 73050891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).