4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid

C34H33F4N3O7 — CID 19690090

IUPAC4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid
SMILESCC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H29F4N3O3.C4H4O4/c1-20(38)35-26-11-7-23(8-12-26)29(40)37(27-4-2-3-24(19-27)30(32,33)34)18-17-36-15-13-22(14-16-36)28(39)21-5-9-25(31)10-6-21;5-3(6)1-2-4(7)8/h2-12,19,22H,13-18H2,1H3,(H,35,38);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCRNKEELFKPMSAD-WLHGVMLRSA-N
MW671.64 g/mol
LogP5.76
Rot. Bonds10

About 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid

4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid (PubChem CID 19690090) has the molecular formula C34H33F4N3O7 and a molecular weight of 671.64 g/mol. Its IUPAC name is 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid
PubChem CID19690090
Molecular FormulaC34H33F4N3O7
Molecular Weight671.64 g/mol
Exact Mass671.23
IUPAC Name4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid
SMILESCC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H29F4N3O3.C4H4O4/c1-20(38)35-26-11-7-23(8-12-26)29(40)37(27-4-2-3-24(19-27)30(32,33)34)18-17-36-15-13-22(14-16-36)28(39)21-5-9-25(31)10-6-21;5-3(6)1-2-4(7)8/h2-12,19,22H,13-18H2,1H3,(H,35,38);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCRNKEELFKPMSAD-WLHGVMLRSA-N
XLogP5.76
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.64
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid?
The IUPAC name of 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid (CID 19690090) is 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid?
The canonical SMILES for 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid is CC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid?
The InChIKey is CRNKEELFKPMSAD-WLHGVMLRSA-N. The full InChI is InChI=1S/C30H29F4N3O3.C4H4O4/c1-20(38)35-26-11-7-23(8-12-26)29(40)37(27-4-2-3-24(19-27)30(32,33)34)18-17-36-15-13-22(14-16-36)28(39)21-5-9-25(31)10-6-21;5-3(6)1-2-4(7)8/h2-12,19,22H,13-18H2,1H3,(H,35,38);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid?
4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid has a molecular weight of 671.64 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]benzamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 19690090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).