1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea

C25H22ClF4N3O3 — CID 58921744

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea (PubChem CID 58921744) has the molecular formula C25H22ClF4N3O3 and a molecular weight of 523.91 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea
• PubChem CID: 58921744
• Molecular Formula: C25H22ClF4N3O3
• Molecular Weight: 523.91 g/mol
• Exact Mass: 523.13
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N[C@@](Cc1ccccc1)(c1ccc2c(c1)C(F)(F)OC(F)(F)O2)c1ccc(Cl)cn1
• InChI: InChI=1S/C25H22ClF4N3O3/c1-15(2)32-22(34)33-23(13-16-6-4-3-5-7-16,21-11-9-18(26)14-31-21)17-8-10-20-19(12-17)24(27,28)36-25(29,30)35-20/h3-12,14-15H,13H2,1-2H3,(H2,32,33,34)/t23-/m0/s1
• InChIKey: QSEPAGCAEAGYRG-QHCPKHFHSA-N
• XLogP: 5.94
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.91
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea (CID 58921744) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@](Cc1ccccc1)(c1ccc2c(c1)C(F)(F)OC(F)(F)O2)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea?

The InChIKey is QSEPAGCAEAGYRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22ClF4N3O3/c1-15(2)32-22(34)33-23(13-16-6-4-3-5-7-16,21-11-9-18(26)14-31-21)17-8-10-20-19(12-17)24(27,28)36-25(29,30)35-20/h3-12,14-15H,13H2,1-2H3,(H2,32,33,34)/t23-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea has a molecular weight of 523.91 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 58921744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).