5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile

C21H22F3N5O — CID 170147909

IUPAC5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile
SMILESC/C(=C\C=C(/C)C(F)(F)F)N1CCC(Oc2cccc(-c3n[nH]nc3C#N)c2)CC1
InChIInChI=1S/C21H22F3N5O/c1-14(21(22,23)24)6-7-15(2)29-10-8-17(9-11-29)30-18-5-3-4-16(12-18)20-19(13-25)26-28-27-20/h3-7,12,17H,8-11H2,1-2H3,(H,26,27,28)/b14-6+,15-7+
InChIKeyGGZJPHCKXPVPRF-MKFXEVHTSA-N
MW417.44 g/mol
LogP4.60
Rot. Bonds5

About 5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile

5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile (PubChem CID 170147909) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile
PubChem CID170147909
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile
SMILESC/C(=C\C=C(/C)C(F)(F)F)N1CCC(Oc2cccc(-c3n[nH]nc3C#N)c2)CC1
InChIInChI=1S/C21H22F3N5O/c1-14(21(22,23)24)6-7-15(2)29-10-8-17(9-11-29)30-18-5-3-4-16(12-18)20-19(13-25)26-28-27-20/h3-7,12,17H,8-11H2,1-2H3,(H,26,27,28)/b14-6+,15-7+
InChIKeyGGZJPHCKXPVPRF-MKFXEVHTSA-N
XLogP4.60
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
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 5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile (CID 170147909) is 5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile is C/C(=C\C=C(/C)C(F)(F)F)N1CCC(Oc2cccc(-c3n[nH]nc3C#N)c2)CC1.
What is the InChIKey of 5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The InChIKey is GGZJPHCKXPVPRF-MKFXEVHTSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-14(21(22,23)24)6-7-15(2)29-10-8-17(9-11-29)30-18-5-3-4-16(12-18)20-19(13-25)26-28-27-20/h3-7,12,17H,8-11H2,1-2H3,(H,26,27,28)/b14-6+,15-7+.
What are the key properties of 5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile has a molecular weight of 417.44 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[(2E,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]piperidin-4-yl]oxyphenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).