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

C26H25F3N4O5S — CID 142493704

IUPAC1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2C[C@H](O)C[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C26H25F3N4O5S/c1-39(37,38)32-22-5-3-2-4-21(22)16-6-12-19(13-7-16)33-15-20(34)14-23(24(33)35)31-25(36)30-18-10-8-17(9-11-18)26(27,28)29/h2-13,20,23,32,34H,14-15H2,1H3,(H2,30,31,36)/t20-,23-/m1/s1
InChIKeySMZKQGOYGYIKNM-NFBKMPQASA-N
MW562.57 g/mol
LogP4.03
Rot. Bonds6

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

1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 142493704) has the molecular formula C26H25F3N4O5S and a molecular weight of 562.57 g/mol. Its IUPAC name is 1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID142493704
Molecular FormulaC26H25F3N4O5S
Molecular Weight562.57 g/mol
Exact Mass562.15
IUPAC Name1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2C[C@H](O)C[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C26H25F3N4O5S/c1-39(37,38)32-22-5-3-2-4-21(22)16-6-12-19(13-7-16)33-15-20(34)14-23(24(33)35)31-25(36)30-18-10-8-17(9-11-18)26(27,28)29/h2-13,20,23,32,34H,14-15H2,1H3,(H2,30,31,36)/t20-,23-/m1/s1
InChIKeySMZKQGOYGYIKNM-NFBKMPQASA-N
XLogP4.03
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 142493704) is 1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2C[C@H](O)C[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of 1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is SMZKQGOYGYIKNM-NFBKMPQASA-N. The full InChI is InChI=1S/C26H25F3N4O5S/c1-39(37,38)32-22-5-3-2-4-21(22)16-6-12-19(13-7-16)33-15-20(34)14-23(24(33)35)31-25(36)30-18-10-8-17(9-11-18)26(27,28)29/h2-13,20,23,32,34H,14-15H2,1H3,(H2,30,31,36)/t20-,23-/m1/s1.
What are the key properties of 1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 562.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142493704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).