1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H22F4N4O2 — CID 163758867

IUPAC1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=C/C=C\C=C(/C)C(O)c1cccc(F)c1NC(=O)c1cc(C(F)(F)F)nn1C1=CC=CC(C#N)C1
InChIInChI=1S/C26H22F4N4O2/c1-3-4-5-8-16(2)24(35)19-11-7-12-20(27)23(19)32-25(36)21-14-22(26(28,29)30)33-34(21)18-10-6-9-17(13-18)15-31/h3-12,14,17,24,35H,1,13H2,2H3,(H,32,36)/b5-4-,16-8+
InChIKeyLWLDJYBDHCMUNP-GJEPDWHPSA-N
MW498.48 g/mol
LogP5.96
Rot. Bonds7

About 1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 163758867) has the molecular formula C26H22F4N4O2 and a molecular weight of 498.48 g/mol. Its IUPAC name is 1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID163758867
Molecular FormulaC26H22F4N4O2
Molecular Weight498.48 g/mol
Exact Mass498.17
IUPAC Name1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=C/C=C\C=C(/C)C(O)c1cccc(F)c1NC(=O)c1cc(C(F)(F)F)nn1C1=CC=CC(C#N)C1
InChIInChI=1S/C26H22F4N4O2/c1-3-4-5-8-16(2)24(35)19-11-7-12-20(27)23(19)32-25(36)21-14-22(26(28,29)30)33-34(21)18-10-6-9-17(13-18)15-31/h3-12,14,17,24,35H,1,13H2,2H3,(H,32,36)/b5-4-,16-8+
InChIKeyLWLDJYBDHCMUNP-GJEPDWHPSA-N
XLogP5.96
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 163758867) is 1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is C=C/C=C\C=C(/C)C(O)c1cccc(F)c1NC(=O)c1cc(C(F)(F)F)nn1C1=CC=CC(C#N)C1.
What is the InChIKey of 1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LWLDJYBDHCMUNP-GJEPDWHPSA-N. The full InChI is InChI=1S/C26H22F4N4O2/c1-3-4-5-8-16(2)24(35)19-11-7-12-20(27)23(19)32-25(36)21-14-22(26(28,29)30)33-34(21)18-10-6-9-17(13-18)15-31/h3-12,14,17,24,35H,1,13H2,2H3,(H,32,36)/b5-4-,16-8+.
What are the key properties of 1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 163758867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).