(5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide

C23H31F3N2O — CID 142543489

About (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide

(5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide (PubChem CID 142543489) has the molecular formula C23H31F3N2O and a molecular weight of 408.51 g/mol. Its IUPAC name is (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide
• PubChem CID: 142543489
• Molecular Formula: C23H31F3N2O
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.24
• IUPAC Name: (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide
• SMILES: C/C=C\C(=C/CC)C[C@@](C)(CC(F)(F)F)NC(=O)c1cnc(=C(C)C)/c(=C\C)c1
• InChI: InChI=1S/C23H31F3N2O/c1-7-10-17(11-8-2)13-22(6,15-23(24,25)26)28-21(29)19-12-18(9-3)20(16(4)5)27-14-19/h7,9-12,14H,8,13,15H2,1-6H3,(H,28,29)/b10-7-,17-11+,18-9-/t22-/m0/s1
• InChIKey: SVBBQEHMULJHMJ-KNKGHHMGSA-N
• XLogP: 4.82
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide?

The IUPAC name of (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide (CID 142543489) is (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide?

The canonical SMILES for (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide is C/C=C\C(=C/CC)C[C@@](C)(CC(F)(F)F)NC(=O)c1cnc(=C(C)C)/c(=C\C)c1.

What is the InChIKey of (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide?

The InChIKey is SVBBQEHMULJHMJ-KNKGHHMGSA-N. The full InChI is InChI=1S/C23H31F3N2O/c1-7-10-17(11-8-2)13-22(6,15-23(24,25)26)28-21(29)19-12-18(9-3)20(16(4)5)27-14-19/h7,9-12,14H,8,13,15H2,1-6H3,(H,28,29)/b10-7-,17-11+,18-9-/t22-/m0/s1.

What are the key properties of (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide?

(5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-ethylidene-6-propan-2-ylidene-N-[(Z,3S)-1,1,1-trifluoro-3-methyl-5-[(Z)-prop-1-enyl]oct-5-en-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142543489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).