1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea

C28H28F4N4O4S — CID 139454956

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCC(C)c1cc(-c2ccccc2NS(C)(=O)=O)ccc1N1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2F)C1=O
InChIInChI=1S/C28H28F4N4O4S/c1-16(2)20-14-17(19-6-4-5-7-22(19)35-41(3,39)40)8-11-25(20)36-13-12-24(26(36)37)34-27(38)33-23-10-9-18(15-21(23)29)28(30,31)32/h4-11,14-16,24,35H,12-13H2,1-3H3,(H2,33,34,38)/t24-/m1/s1
InChIKeyKOSYQQMVVSJHPI-XMMPIXPASA-N
MW592.62 g/mol
LogP5.93
Rot. Bonds7

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea

1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454956) has the molecular formula C28H28F4N4O4S and a molecular weight of 592.62 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454956
Molecular FormulaC28H28F4N4O4S
Molecular Weight592.62 g/mol
Exact Mass592.18
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCC(C)c1cc(-c2ccccc2NS(C)(=O)=O)ccc1N1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2F)C1=O
InChIInChI=1S/C28H28F4N4O4S/c1-16(2)20-14-17(19-6-4-5-7-22(19)35-41(3,39)40)8-11-25(20)36-13-12-24(26(36)37)34-27(38)33-23-10-9-18(15-21(23)29)28(30,31)32/h4-11,14-16,24,35H,12-13H2,1-3H3,(H2,33,34,38)/t24-/m1/s1
InChIKeyKOSYQQMVVSJHPI-XMMPIXPASA-N
XLogP5.93
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454956) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea is CC(C)c1cc(-c2ccccc2NS(C)(=O)=O)ccc1N1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2F)C1=O.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is KOSYQQMVVSJHPI-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28F4N4O4S/c1-16(2)20-14-17(19-6-4-5-7-22(19)35-41(3,39)40)8-11-25(20)36-13-12-24(26(36)37)34-27(38)33-23-10-9-18(15-21(23)29)28(30,31)32/h4-11,14-16,24,35H,12-13H2,1-3H3,(H2,33,34,38)/t24-/m1/s1.
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 592.62 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]-2-propan-2-ylphenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).