1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea

About 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea

1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea (PubChem CID 139454863) has the molecular formula C26H22F6N3O4P and a molecular weight of 585.44 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name	1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea
PubChem CID	139454863
Molecular Formula	C26H22F6N3O4P
Molecular Weight	585.44 g/mol
Exact Mass	585.13
IUPAC Name	1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea
SMILES	CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3F)C2=O)c(F)c1F
InChI	InChI=1S/C26H22F6N3O4P/c1-40(2,38)21-6-4-3-5-15(21)16-8-10-20(23(29)22(16)28)35-12-11-19(24(35)36)34-25(37)33-18-9-7-14(13-17(18)27)39-26(30,31)32/h3-10,13,19H,11-12H2,1-2H3,(H2,33,34,37)/t19-/m1/s1
InChIKey	IXMCCHTZSSWTHF-LJQANCHMSA-N
XLogP	5.84
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea (CID 139454863) is 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea is CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3F)C2=O)c(F)c1F.

What is the InChIKey of 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea?

The InChIKey is IXMCCHTZSSWTHF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H22F6N3O4P/c1-40(2,38)21-6-4-3-5-15(21)16-8-10-20(23(29)22(16)28)35-12-11-19(24(35)36)34-25(37)33-18-9-7-14(13-17(18)27)39-26(30,31)32/h3-10,13,19H,11-12H2,1-2H3,(H2,33,34,37)/t19-/m1/s1.

What are the key properties of 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea?

1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea has a molecular weight of 585.44 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 139454863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).