1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea

C29H25ClF3N3O — CID 143473137

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea (PubChem CID 143473137) has the molecular formula C29H25ClF3N3O and a molecular weight of 523.99 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea
• PubChem CID: 143473137
• Molecular Formula: C29H25ClF3N3O
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.16
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)N[C@@](Cc1ccccc1)(c1cccc(CCC(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C29H25ClF3N3O/c30-24-14-15-26(34-20-24)28(19-22-8-3-1-4-9-22,36-27(37)35-25-12-5-2-6-13-25)23-11-7-10-21(18-23)16-17-29(31,32)33/h1-15,18,20H,16-17,19H2,(H2,35,36,37)/t28-/m0/s1
• InChIKey: BWPMWSFSQUWGTG-NDEPHWFRSA-N
• XLogP: 7.54
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea (CID 143473137) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea is O=C(Nc1ccccc1)N[C@@](Cc1ccccc1)(c1cccc(CCC(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea?

The InChIKey is BWPMWSFSQUWGTG-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H25ClF3N3O/c30-24-14-15-26(34-20-24)28(19-22-8-3-1-4-9-22,36-27(37)35-25-12-5-2-6-13-25)23-11-7-10-21(18-23)16-17-29(31,32)33/h1-15,18,20H,16-17,19H2,(H2,35,36,37)/t28-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea has a molecular weight of 523.99 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea is sourced from PubChem (CID 143473137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).