5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide

C27H34FN5O2 — CID 172628472

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CF)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H34FN5O2/c1-25(2)10-8-17(9-11-25)22-21(33-24(34)23-30-15-19(14-29)31-23)7-6-20(32-22)18-12-26(3,4)35-27(5,13-18)16-28/h6-8,15,18H,9-13,16H2,1-5H3,(H,30,31)(H,33,34)
InChIKeyAZFLMMYLZPYYPY-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.92
Rot. Bonds5

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 172628472) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID172628472
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CF)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H34FN5O2/c1-25(2)10-8-17(9-11-25)22-21(33-24(34)23-30-15-19(14-29)31-23)7-6-20(32-22)18-12-26(3,4)35-27(5,13-18)16-28/h6-8,15,18H,9-13,16H2,1-5H3,(H,30,31)(H,33,34)
InChIKeyAZFLMMYLZPYYPY-UHFFFAOYSA-N
XLogP5.92
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 172628472) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CF)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is AZFLMMYLZPYYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-25(2)10-8-17(9-11-25)22-21(33-24(34)23-30-15-19(14-29)31-23)7-6-20(32-22)18-12-26(3,4)35-27(5,13-18)16-28/h6-8,15,18H,9-13,16H2,1-5H3,(H,30,31)(H,33,34).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 172628472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).