5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide

C26H25F3N2O3 — CID 142783120

About 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide

5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783120) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 142783120
• Molecular Formula: C26H25F3N2O3
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.18
• IUPAC Name: 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
• SMILES: COC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C26H25F3N2O3/c1-24(2,15-30)21-11-10-19(13-20(21)16-5-8-18(9-6-16)26(27,28)29)25(34-4)14-17(23(31)32)7-12-22(25)33-3/h5-13H,14H2,1-4H3,(H2,31,32)
• InChIKey: YFLXPEHDZQEKBR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 85.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (CID 142783120) is 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is COC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(-c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?

The InChIKey is YFLXPEHDZQEKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-24(2,15-30)21-11-10-19(13-20(21)16-5-8-18(9-6-16)26(27,28)29)25(34-4)14-17(23(31)32)7-12-22(25)33-3/h5-13H,14H2,1-4H3,(H2,31,32).

What are the key properties of 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?

5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).