(2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide

C27H26F2N2O — CID 14347349

IUPAC(2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
SMILESC[C@@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C27H26F2N2O/c1-20(7-2-8-21-9-6-16-30-19-21)31-27(32)15-5-14-26(22-10-3-12-24(28)17-22)23-11-4-13-25(29)18-23/h3-6,9-20H,2,7-8H2,1H3,(H,31,32)/b15-5+/t20-/m0/s1
InChIKeyACLSUALHMZIIAQ-FQDIRGPQSA-N
MW432.51 g/mol
LogP5.88
Rot. Bonds9

About (2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide

(2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide (PubChem CID 14347349) has the molecular formula C27H26F2N2O and a molecular weight of 432.51 g/mol. Its IUPAC name is (2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
PubChem CID14347349
Molecular FormulaC27H26F2N2O
Molecular Weight432.51 g/mol
Exact Mass432.20
IUPAC Name(2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
SMILESC[C@@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C27H26F2N2O/c1-20(7-2-8-21-9-6-16-30-19-21)31-27(32)15-5-14-26(22-10-3-12-24(28)17-22)23-11-4-13-25(29)18-23/h3-6,9-20H,2,7-8H2,1H3,(H,31,32)/b15-5+/t20-/m0/s1
InChIKeyACLSUALHMZIIAQ-FQDIRGPQSA-N
XLogP5.88
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The IUPAC name of (2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide (CID 14347349) is (2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The canonical SMILES for (2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide is C[C@@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of (2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
The InChIKey is ACLSUALHMZIIAQ-FQDIRGPQSA-N. The full InChI is InChI=1S/C27H26F2N2O/c1-20(7-2-8-21-9-6-16-30-19-21)31-27(32)15-5-14-26(22-10-3-12-24(28)17-22)23-11-4-13-25(29)18-23/h3-6,9-20H,2,7-8H2,1H3,(H,31,32)/b15-5+/t20-/m0/s1.
What are the key properties of (2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide?
(2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide has a molecular weight of 432.51 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide is sourced from PubChem (CID 14347349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).