N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C24H25F6N5O3 — CID 157062816

IUPACN-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc(C2CCNCC2)cc1C1=CCCCC1)c1ncn[nH]1
InChIInChI=1S/C20H25N5O.C4F6O2/c26-20(19-22-13-23-25-19)24-18-7-6-16(14-8-10-21-11-9-14)12-17(18)15-4-2-1-3-5-15;5-3(6,7)1(11)2(12)4(8,9)10/h4,6-7,12-14,21H,1-3,5,8-11H2,(H,24,26)(H,22,23,25);
InChIKeyABNGBNORIKADFX-UHFFFAOYSA-N
MW545.48 g/mol
LogP4.73
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157062816) has the molecular formula C24H25F6N5O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157062816
Molecular FormulaC24H25F6N5O3
Molecular Weight545.48 g/mol
Exact Mass545.19
IUPAC NameN-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc(C2CCNCC2)cc1C1=CCCCC1)c1ncn[nH]1
InChIInChI=1S/C20H25N5O.C4F6O2/c26-20(19-22-13-23-25-19)24-18-7-6-16(14-8-10-21-11-9-14)12-17(18)15-4-2-1-3-5-15;5-3(6,7)1(11)2(12)4(8,9)10/h4,6-7,12-14,21H,1-3,5,8-11H2,(H,24,26)(H,22,23,25);
InChIKeyABNGBNORIKADFX-UHFFFAOYSA-N
XLogP4.73
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopenten-1-yl)-4-piperidin-4-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 59128588
5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide
CID 160757639
2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)
CID 172783438
(4-cyano-1H-pyrrol-2-yl) N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]carbamate
CID 122698803
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 11634981
5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 160858228
4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158666624
5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24785380
5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 59128566
N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide
CID 87454782
N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-(methylamino)-1H-imidazole-2-carboxamide
CID 143568050
2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 160559955

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157062816) is N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc(C2CCNCC2)cc1C1=CCCCC1)c1ncn[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is ABNGBNORIKADFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.C4F6O2/c26-20(19-22-13-23-25-19)24-18-7-6-16(14-8-10-21-11-9-14)12-17(18)15-4-2-1-3-5-15;5-3(6,7)1(11)2(12)4(8,9)10/h4,6-7,12-14,21H,1-3,5,8-11H2,(H,24,26)(H,22,23,25);.
What are the key properties of N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 545.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157062816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).