1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea

C24H22F3N5O4S — CID 139455025

IUPAC1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)nc3)C2=O)cc1
InChIInChI=1S/C24H22F3N5O4S/c1-37(35,36)31-19-5-3-2-4-18(19)15-6-9-17(10-7-15)32-13-12-20(22(32)33)30-23(34)29-16-8-11-21(28-14-16)24(25,26)27/h2-11,14,20,31H,12-13H2,1H3,(H2,29,30,34)/t20-/m1/s1
InChIKeyXPSJRGDAINTLGU-HXUWFJFHSA-N
MW533.53 g/mol
LogP4.07
Rot. Bonds6

About 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea

1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 139455025) has the molecular formula C24H22F3N5O4S and a molecular weight of 533.53 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID139455025
Molecular FormulaC24H22F3N5O4S
Molecular Weight533.53 g/mol
Exact Mass533.13
IUPAC Name1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)nc3)C2=O)cc1
InChIInChI=1S/C24H22F3N5O4S/c1-37(35,36)31-19-5-3-2-4-18(19)15-6-9-17(10-7-15)32-13-12-20(22(32)33)30-23(34)29-16-8-11-21(28-14-16)24(25,26)27/h2-11,14,20,31H,12-13H2,1H3,(H2,29,30,34)/t20-/m1/s1
InChIKeyXPSJRGDAINTLGU-HXUWFJFHSA-N
XLogP4.07
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (CID 139455025) is 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)nc3)C2=O)cc1.
What is the InChIKey of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is XPSJRGDAINTLGU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22F3N5O4S/c1-37(35,36)31-19-5-3-2-4-18(19)15-6-9-17(10-7-15)32-13-12-20(22(32)33)30-23(34)29-16-8-11-21(28-14-16)24(25,26)27/h2-11,14,20,31H,12-13H2,1H3,(H2,29,30,34)/t20-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 533.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 139455025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).