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

C26H22F5N3O4S — CID 148871964

IUPAC1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)Cc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c(F)c1F
InChIInChI=1S/C26H22F5N3O4S/c1-39(37,38)14-15-4-2-3-5-18(15)19-10-11-21(23(28)22(19)27)34-13-12-20(24(34)35)33-25(36)32-17-8-6-16(7-9-17)26(29,30)31/h2-11,20H,12-14H2,1H3,(H2,32,33,36)/t20-/m1/s1
InChIKeyPBIWEAWGIWZPSI-HXUWFJFHSA-N
MW567.54 g/mol
LogP5.12
Rot. Bonds6

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

1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 148871964) has the molecular formula C26H22F5N3O4S and a molecular weight of 567.54 g/mol. Its IUPAC name is 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID148871964
Molecular FormulaC26H22F5N3O4S
Molecular Weight567.54 g/mol
Exact Mass567.13
IUPAC Name1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)Cc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c(F)c1F
InChIInChI=1S/C26H22F5N3O4S/c1-39(37,38)14-15-4-2-3-5-18(15)19-10-11-21(23(28)22(19)27)34-13-12-20(24(34)35)33-25(36)32-17-8-6-16(7-9-17)26(29,30)31/h2-11,20H,12-14H2,1H3,(H2,32,33,36)/t20-/m1/s1
InChIKeyPBIWEAWGIWZPSI-HXUWFJFHSA-N
XLogP5.12
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

P1 Phenyl Ring, 27
CID 21025981
P1 Phenyl Ring, 24
CID 21025982
P1 Phenyl Ring, 25
CID 21025984
US10717708, Example 66
CID 129226939
US11186544, Example 212
CID 142493723
3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide
CID 11354336
US10676431, Example 7
CID 139454916
US10676431, Example 57
CID 139450988
US10676431, Example 4
CID 139454856
US10676431, Example 39
CID 139454878
US10676431, Example 68
CID 139454901
US10676431, Example 6
CID 139454918

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 148871964) is 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)Cc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c(F)c1F.
What is the InChIKey of 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PBIWEAWGIWZPSI-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H22F5N3O4S/c1-39(37,38)14-15-4-2-3-5-18(15)19-10-11-21(23(28)22(19)27)34-13-12-20(24(34)35)33-25(36)32-17-8-6-16(7-9-17)26(29,30)31/h2-11,20H,12-14H2,1H3,(H2,32,33,36)/t20-/m1/s1.
What are the key properties of 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 567.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 148871964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).