3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

C32H31F3N4 — CID 58229822

IUPAC3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCc1cnc(N(Cc2cc(C#N)cc(C(F)(F)F)c2)Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)nc1
InChIInChI=1S/C32H31F3N4/c1-20(2)26-8-7-23(5)30(14-26)29-9-6-21(3)10-27(29)19-39(31-37-16-22(4)17-38-31)18-25-11-24(15-36)12-28(13-25)32(33,34)35/h6-14,16-17,20H,18-19H2,1-5H3
InChIKeyXGJITEVJVZRUNV-UHFFFAOYSA-N
MW528.62 g/mol
LogP8.29
Rot. Bonds7

About 3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 58229822) has the molecular formula C32H31F3N4 and a molecular weight of 528.62 g/mol. Its IUPAC name is 3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID58229822
Molecular FormulaC32H31F3N4
Molecular Weight528.62 g/mol
Exact Mass528.25
IUPAC Name3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCc1cnc(N(Cc2cc(C#N)cc(C(F)(F)F)c2)Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)nc1
InChIInChI=1S/C32H31F3N4/c1-20(2)26-8-7-23(5)30(14-26)29-9-6-21(3)10-27(29)19-39(31-37-16-22(4)17-38-31)18-25-11-24(15-36)12-28(13-25)32(33,34)35/h6-14,16-17,20H,18-19H2,1-5H3
InChIKeyXGJITEVJVZRUNV-UHFFFAOYSA-N
XLogP8.29
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (CID 58229822) is 3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is Cc1cnc(N(Cc2cc(C#N)cc(C(F)(F)F)c2)Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)nc1.
What is the InChIKey of 3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is XGJITEVJVZRUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4/c1-20(2)26-8-7-23(5)30(14-26)29-9-6-21(3)10-27(29)19-39(31-37-16-22(4)17-38-31)18-25-11-24(15-36)12-28(13-25)32(33,34)35/h6-14,16-17,20H,18-19H2,1-5H3.
What are the key properties of 3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 528.62 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58229822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).