1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

C25H24F3N5O4S — CID 129226717

IUPAC1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cn3)C2=O)cc1
InChIInChI=1S/C25H24F3N5O4S/c1-38(36,37)32-20-6-3-2-5-19(20)16-8-11-18(12-9-16)33-14-4-7-21(23(33)34)30-24(35)31-22-13-10-17(15-29-22)25(26,27)28/h2-3,5-6,8-13,15,21,32H,4,7,14H2,1H3,(H2,29,30,31,35)/t21-/m1/s1
InChIKeyVQOULAYTSCHUII-OAQYLSRUSA-N
MW547.56 g/mol
LogP4.46
Rot. Bonds6

About 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 129226717) has the molecular formula C25H24F3N5O4S and a molecular weight of 547.56 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID129226717
Molecular FormulaC25H24F3N5O4S
Molecular Weight547.56 g/mol
Exact Mass547.15
IUPAC Name1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cn3)C2=O)cc1
InChIInChI=1S/C25H24F3N5O4S/c1-38(36,37)32-20-6-3-2-5-19(20)16-8-11-18(12-9-16)33-14-4-7-21(23(33)34)30-24(35)31-22-13-10-17(15-29-22)25(26,27)28/h2-3,5-6,8-13,15,21,32H,4,7,14H2,1H3,(H2,29,30,31,35)/t21-/m1/s1
InChIKeyVQOULAYTSCHUII-OAQYLSRUSA-N
XLogP4.46
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.46
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-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (CID 129226717) is 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cn3)C2=O)cc1.
What is the InChIKey of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is VQOULAYTSCHUII-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24F3N5O4S/c1-38(36,37)32-20-6-3-2-5-19(20)16-8-11-18(12-9-16)33-14-4-7-21(23(33)34)30-24(35)31-22-13-10-17(15-29-22)25(26,27)28/h2-3,5-6,8-13,15,21,32H,4,7,14H2,1H3,(H2,29,30,31,35)/t21-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 547.56 g/mol, XLogP of 4.46, 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-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 129226717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).