1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane

C29H27ClF3N3O — CID 143473684

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane (PubChem CID 143473684) has the molecular formula C29H27ClF3N3O and a molecular weight of 526.00 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane.

Molecular Properties

• Compound Name: 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane
• PubChem CID: 143473684
• Molecular Formula: C29H27ClF3N3O
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.18
• IUPAC Name: 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane
• SMILES: CC.O=C(Nc1ccc(Cl)cc1C(F)(F)F)NC(Cc1ccccc1)(c1ccccc1)c1ccccn1
• InChI: InChI=1S/C27H21ClF3N3O.C2H6/c28-21-14-15-23(22(17-21)27(29,30)31)33-25(35)34-26(20-11-5-2-6-12-20,24-13-7-8-16-32-24)18-19-9-3-1-4-10-19;1-2/h1-17H,18H2,(H2,33,34,35);1-2H3
• InChIKey: SRKJKMMTWSGKDU-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane?

The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane (CID 143473684) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane.

What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane?

The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane is CC.O=C(Nc1ccc(Cl)cc1C(F)(F)F)NC(Cc1ccccc1)(c1ccccc1)c1ccccn1.

What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane?

The InChIKey is SRKJKMMTWSGKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O.C2H6/c28-21-14-15-23(22(17-21)27(29,30)31)33-25(35)34-26(20-11-5-2-6-12-20,24-13-7-8-16-32-24)18-19-9-3-1-4-10-19;1-2/h1-17H,18H2,(H2,33,34,35);1-2H3.

What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane?

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane has a molecular weight of 526.00 g/mol, XLogP of 8.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea;ethane is sourced from PubChem (CID 143473684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).