N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide

C27H29F2N5O2 — CID 172628611

IUPACN-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3=CC4(CF)CCC(CF)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H29F2N5O2/c1-25(2)7-5-17(6-8-25)22-21(34-24(35)23-31-14-19(13-30)32-23)4-3-20(33-22)18-11-26(15-28)9-10-27(12-18,16-29)36-26/h3-5,11,14H,6-10,12,15-16H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyRHCBLLUZOOZVFS-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.54
Rot. Bonds6

About N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide

N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 172628611) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
PubChem CID172628611
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC NameN-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3=CC4(CF)CCC(CF)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H29F2N5O2/c1-25(2)7-5-17(6-8-25)22-21(34-24(35)23-31-14-19(13-30)32-23)4-3-20(33-22)18-11-26(15-28)9-10-27(12-18,16-29)36-26/h3-5,11,14H,6-10,12,15-16H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyRHCBLLUZOOZVFS-UHFFFAOYSA-N
XLogP5.54
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide (CID 172628611) is N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3=CC4(CF)CCC(CF)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
The InChIKey is RHCBLLUZOOZVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-25(2)7-5-17(6-8-25)22-21(34-24(35)23-31-14-19(13-30)32-23)4-3-20(33-22)18-11-26(15-28)9-10-27(12-18,16-29)36-26/h3-5,11,14H,6-10,12,15-16H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 172628611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).