but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C32H30F4N4O7 — CID 173320195

IUPACbut-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESO=C(O)C=CC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCN(C(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C28H26F4N4O3.C4H4O4/c29-22-7-3-19(4-8-22)25(37)20-11-14-35(15-12-20)16-17-36(24-2-1-13-33-18-24)26(38)21-5-9-23(10-6-21)34-27(39)28(30,31)32;5-3(6)1-2-4(7)8/h1-10,13,18,20H,11-12,14-17H2,(H,34,39);1-2H,(H,5,6)(H,7,8)
InChIKeyDQMOEIKRMJHYAH-UHFFFAOYSA-N
MW658.61 g/mol
LogP4.68
Rot. Bonds10

About but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide

but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 173320195) has the molecular formula C32H30F4N4O7 and a molecular weight of 658.61 g/mol. Its IUPAC name is but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID173320195
Molecular FormulaC32H30F4N4O7
Molecular Weight658.61 g/mol
Exact Mass658.21
IUPAC Namebut-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESO=C(O)C=CC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCN(C(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C28H26F4N4O3.C4H4O4/c29-22-7-3-19(4-8-22)25(37)20-11-14-35(15-12-20)16-17-36(24-2-1-13-33-18-24)26(38)21-5-9-23(10-6-21)34-27(39)28(30,31)32;5-3(6)1-2-4(7)8/h1-10,13,18,20H,11-12,14-17H2,(H,34,39);1-2H,(H,5,6)(H,7,8)
InChIKeyDQMOEIKRMJHYAH-UHFFFAOYSA-N
XLogP4.68
TPSA157.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.61
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 173320195) is but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide is O=C(O)C=CC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCN(C(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c2cccnc2)CC1.
What is the InChIKey of but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is DQMOEIKRMJHYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O3.C4H4O4/c29-22-7-3-19(4-8-22)25(37)20-11-14-35(15-12-20)16-17-36(24-2-1-13-33-18-24)26(38)21-5-9-23(10-6-21)34-27(39)28(30,31)32;5-3(6)1-2-4(7)8/h1-10,13,18,20H,11-12,14-17H2,(H,34,39);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 658.61 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 173320195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).