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

C27H27F3N2O3 — CID 142783104

IUPAC5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)CC#N)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3N2O3/c1-25(2,13-14-31)22-11-10-20(15-21(22)17-5-8-19(9-6-17)27(28,29)30)26(35-4)16-18(24(32)33)7-12-23(26)34-3/h5-12,15H,13,16H2,1-4H3,(H2,32,33)
InChIKeyVMYXXEJBPZZUFF-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.75
Rot. Bonds7

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

5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783104) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID142783104
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)CC#N)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3N2O3/c1-25(2,13-14-31)22-11-10-20(15-21(22)17-5-8-19(9-6-17)27(28,29)30)26(35-4)16-18(24(32)33)7-12-23(26)34-3/h5-12,15H,13,16H2,1-4H3,(H2,32,33)
InChIKeyVMYXXEJBPZZUFF-UHFFFAOYSA-N
XLogP5.75
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(2-Cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783103
5-[4-(2-Cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783120
5-[4-(2-Cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783098
5-[4-(2-Cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783100
5-[4-(2-Cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783106
5-[4-(2-Cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783107
5-[4-(1-Amino-2-methylpropan-2-yl)-3-ethylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783108
5-[4-(1-Cyano-2-methylpropan-2-yl)-3-cyclopropylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783111
5-[4-(1-Cyanocyclohexyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783112
5-[4-(2-Cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783117
5-[4-(1-Amino-2-methylpropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783125

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (CID 142783104) is 5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-[4-(1-cyano-2-methylpropan-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)CC#N)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is VMYXXEJBPZZUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-25(2,13-14-31)22-11-10-20(15-21(22)17-5-8-19(9-6-17)27(28,29)30)26(35-4)16-18(24(32)33)7-12-23(26)34-3/h5-12,15H,13,16H2,1-4H3,(H2,32,33).
What are the key properties of 5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 484.52 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).