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

C33H28ClN3O — CID 53317604

IUPAC1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-30-10-6-8-28(22-30)16-19-32-11-3-4-20-35-32)23-29-9-5-7-27(21-29)13-12-26-14-17-31(34)18-15-26/h3-11,14-15,17-18,20-22,25H,23-24H2,1-2H3,(H,36,38)
InChIKeyFYWLTAKAPWAJKV-UHFFFAOYSA-N
MW518.06 g/mol
LogP6.65
Rot. Bonds5

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

1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea (PubChem CID 53317604) has the molecular formula C33H28ClN3O and a molecular weight of 518.06 g/mol. Its IUPAC name is 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea
PubChem CID53317604
Molecular FormulaC33H28ClN3O
Molecular Weight518.06 g/mol
Exact Mass517.19
IUPAC Name1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-30-10-6-8-28(22-30)16-19-32-11-3-4-20-35-32)23-29-9-5-7-27(21-29)13-12-26-14-17-31(34)18-15-26/h3-11,14-15,17-18,20-22,25H,23-24H2,1-2H3,(H,36,38)
InChIKeyFYWLTAKAPWAJKV-UHFFFAOYSA-N
XLogP6.65
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-((4-Chlorophenyl)ethynyl)benzyl)-3-isopropyl-1-(3-(pyridin-3-ylethynyl)benzyl)urea
CID 53326634
1-[[3-(2-Phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea
CID 122185529
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea
CID 16739945
N-(2,4-dichlorobenzyl)-4-(pyridin-2-ylmethyl)piperidine-1-carboxamide
CID 24748475
1-[(1S)-1-(5-chloropyridin-2-yl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920059
1-[1-(5-Chloropyridin-2-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920153
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea
CID 58920226
1-Cyclopentyl-3-[alpha-(5-chloro-2-pyridinyl)-alpha-benzyl-3-fluoro-5-(trifluoromethyl)benzyl]urea
CID 58920248
1-[(1S)-1-(5-chloropyridin-2-yl)-2-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920676
1-((S)-1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)-3-(3,3-difluorocyclopentyl)urea
CID 58920695
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclohexyl)urea
CID 58921113
1-[(1R)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
CID 58921128

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea?
The IUPAC name of 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea (CID 53317604) is 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea is CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2ccccn2)c1.
What is the InChIKey of 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea?
The InChIKey is FYWLTAKAPWAJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-30-10-6-8-28(22-30)16-19-32-11-3-4-20-35-32)23-29-9-5-7-27(21-29)13-12-26-14-17-31(34)18-15-26/h3-11,14-15,17-18,20-22,25H,23-24H2,1-2H3,(H,36,38).
What are the key properties of 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea?
1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea has a molecular weight of 518.06 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-2-ylethynyl)phenyl]methyl]urea is sourced from PubChem (CID 53317604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).