1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea

C27H25F3N2O — CID 53325475

IUPAC1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H25F3N2O/c1-20(2)31-26(33)32(18-23-8-4-3-5-9-23)19-24-12-6-10-21(16-24)14-15-22-11-7-13-25(17-22)27(28,29)30/h3-13,16-17,20H,18-19H2,1-2H3,(H,31,33)
InChIKeyIHVBDSVTYYENPB-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.23
Rot. Bonds5

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

1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea (PubChem CID 53325475) has the molecular formula C27H25F3N2O and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea
PubChem CID53325475
Molecular FormulaC27H25F3N2O
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H25F3N2O/c1-20(2)31-26(33)32(18-23-8-4-3-5-9-23)19-24-12-6-10-21(16-24)14-15-22-11-7-13-25(17-22)27(28,29)30/h3-13,16-17,20H,18-19H2,1-2H3,(H,31,33)
InChIKeyIHVBDSVTYYENPB-UHFFFAOYSA-N
XLogP6.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea?
The IUPAC name of 1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea (CID 53325475) is 1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea is CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea?
The InChIKey is IHVBDSVTYYENPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O/c1-20(2)31-26(33)32(18-23-8-4-3-5-9-23)19-24-12-6-10-21(16-24)14-15-22-11-7-13-25(17-22)27(28,29)30/h3-13,16-17,20H,18-19H2,1-2H3,(H,31,33).
What are the key properties of 1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea?
1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea has a molecular weight of 450.50 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-propan-2-yl-1-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]urea is sourced from PubChem (CID 53325475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).