1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea

C23H16ClF4N3O2 — CID 139454944

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCN(c2ccc(-c3ccccc3F)c(F)c2F)C1=O
InChIInChI=1S/C23H16ClF4N3O2/c24-12-5-7-17(16(26)11-12)29-23(33)30-18-9-10-31(22(18)32)19-8-6-14(20(27)21(19)28)13-3-1-2-4-15(13)25/h1-8,11,18H,9-10H2,(H2,29,30,33)/t18-/m1/s1
InChIKeyFCZGHBKZOFFZNP-GOSISDBHSA-N
MW477.85 g/mol
LogP5.49
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454944) has the molecular formula C23H16ClF4N3O2 and a molecular weight of 477.85 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454944
Molecular FormulaC23H16ClF4N3O2
Molecular Weight477.85 g/mol
Exact Mass477.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCN(c2ccc(-c3ccccc3F)c(F)c2F)C1=O
InChIInChI=1S/C23H16ClF4N3O2/c24-12-5-7-17(16(26)11-12)29-23(33)30-18-9-10-31(22(18)32)19-8-6-14(20(27)21(19)28)13-3-1-2-4-15(13)25/h1-8,11,18H,9-10H2,(H2,29,30,33)/t18-/m1/s1
InChIKeyFCZGHBKZOFFZNP-GOSISDBHSA-N
XLogP5.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.85
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

US10676431, Example 25
CID 139450967
8-[Bis(2-chlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 9806799
8-[Bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 9934232
4-Substituted Pyrrolidine Ring, 1
CID 16749087
US10676431, Example 5
CID 139454874
US10676431, Example 125
CID 139454908
US10676431, Example 132
CID 139454913
US10676431, Example 70
CID 139454921
US10676431, Example 101
CID 139454937
3-(2-Aminoethyl)-8-[bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190585
8-[Bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190586
8-[Bis(2-chlorophenyl)methyl]-1-phenyl-3-[2-(propan-2-ylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190587

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454944) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is O=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCN(c2ccc(-c3ccccc3F)c(F)c2F)C1=O.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is FCZGHBKZOFFZNP-GOSISDBHSA-N. The full InChI is InChI=1S/C23H16ClF4N3O2/c24-12-5-7-17(16(26)11-12)29-23(33)30-18-9-10-31(22(18)32)19-8-6-14(20(27)21(19)28)13-3-1-2-4-15(13)25/h1-8,11,18H,9-10H2,(H2,29,30,33)/t18-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 477.85 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).