4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile

C31H28F3N5O — CID 170665398

About 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile

4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile (PubChem CID 170665398) has the molecular formula C31H28F3N5O and a molecular weight of 543.59 g/mol. Its IUPAC name is 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile
• PubChem CID: 170665398
• Molecular Formula: C31H28F3N5O
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.22
• IUPAC Name: 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile
• SMILES: COCCn1c(-c2cc(F)c(C3=CCC(C#N)CC3)c(F)c2)nnc1-c1ccc(C2=CCC(C#N)CC2)cc1F
• InChI: InChI=1S/C31H28F3N5O/c1-40-13-12-39-30(24-15-27(33)29(28(34)16-24)22-8-4-20(18-36)5-9-22)37-38-31(39)25-11-10-23(14-26(25)32)21-6-2-19(17-35)3-7-21/h6,8,10-11,14-16,19-20H,2-5,7,9,12-13H2,1H3
• InChIKey: OAGLMMUQLHHJEF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 87.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile?

The IUPAC name of 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile (CID 170665398) is 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile.

What is the SMILES notation for 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile?

The canonical SMILES for 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile is COCCn1c(-c2cc(F)c(C3=CCC(C#N)CC3)c(F)c2)nnc1-c1ccc(C2=CCC(C#N)CC2)cc1F.

What is the InChIKey of 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile?

The InChIKey is OAGLMMUQLHHJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O/c1-40-13-12-39-30(24-15-27(33)29(28(34)16-24)22-8-4-20(18-36)5-9-22)37-38-31(39)25-11-10-23(14-26(25)32)21-6-2-19(17-35)3-7-21/h6,8,10-11,14-16,19-20H,2-5,7,9,12-13H2,1H3.

What are the key properties of 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile?

4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 543.59 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 170665398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).