3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea

C34H28F3N3O — CID 51346855

IUPAC3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIInChI=1S/C34H28F3N3O/c1-25(2)39-33(41)40(24-31-9-4-7-28(21-31)13-14-29-10-5-19-38-22-29)23-30-8-3-6-27(20-30)12-11-26-15-17-32(18-16-26)34(35,36)37/h3-10,15-22,25H,23-24H2,1-2H3,(H,39,41)
InChIKeyPOYHWBMEXFMZBF-UHFFFAOYSA-N
MW551.61 g/mol
LogP7.02
Rot. Bonds5

About 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea

3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea (PubChem CID 51346855) has the molecular formula C34H28F3N3O and a molecular weight of 551.61 g/mol. Its IUPAC name is 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea.

Molecular Properties

Compound Name3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea
PubChem CID51346855
Molecular FormulaC34H28F3N3O
Molecular Weight551.61 g/mol
Exact Mass551.22
IUPAC Name3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIInChI=1S/C34H28F3N3O/c1-25(2)39-33(41)40(24-31-9-4-7-28(21-31)13-14-29-10-5-19-38-22-29)23-30-8-3-6-27(20-30)12-11-26-15-17-32(18-16-26)34(35,36)37/h3-10,15-22,25H,23-24H2,1-2H3,(H,39,41)
InChIKeyPOYHWBMEXFMZBF-UHFFFAOYSA-N
XLogP7.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea?
The IUPAC name of 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea (CID 51346855) is 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea.
What is the SMILES notation for 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea?
The canonical SMILES for 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea is CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1.
What is the InChIKey of 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea?
The InChIKey is POYHWBMEXFMZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N3O/c1-25(2)39-33(41)40(24-31-9-4-7-28(21-31)13-14-29-10-5-19-38-22-29)23-30-8-3-6-27(20-30)12-11-26-15-17-32(18-16-26)34(35,36)37/h3-10,15-22,25H,23-24H2,1-2H3,(H,39,41).
What are the key properties of 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea?
3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea has a molecular weight of 551.61 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]-1-[[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea is sourced from PubChem (CID 51346855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).