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

C26H24F4N4O4S — CID 142493723

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)cc1
InChIInChI=1S/C26H24F4N4O4S/c1-39(37,38)33-21-6-3-2-5-19(21)16-8-11-18(12-9-16)34-14-4-7-23(24(34)35)32-25(36)31-22-13-10-17(15-20(22)27)26(28,29)30/h2-3,5-6,8-13,15,23,33H,4,7,14H2,1H3,(H2,31,32,36)/t23-/m1/s1
InChIKeyLLTAGSMNLDRFNZ-HSZRJFAPSA-N
MW564.56 g/mol
LogP5.20
Rot. Bonds6

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

1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 142493723) has the molecular formula C26H24F4N4O4S and a molecular weight of 564.56 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID142493723
Molecular FormulaC26H24F4N4O4S
Molecular Weight564.56 g/mol
Exact Mass564.15
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)cc1
InChIInChI=1S/C26H24F4N4O4S/c1-39(37,38)33-21-6-3-2-5-19(21)16-8-11-18(12-9-16)34-14-4-7-23(24(34)35)32-25(36)31-22-13-10-17(15-20(22)27)26(28,29)30/h2-3,5-6,8-13,15,23,33H,4,7,14H2,1H3,(H2,31,32,36)/t23-/m1/s1
InChIKeyLLTAGSMNLDRFNZ-HSZRJFAPSA-N
XLogP5.20
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 55.20
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]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (CID 142493723) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)cc1.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is LLTAGSMNLDRFNZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24F4N4O4S/c1-39(37,38)33-21-6-3-2-5-19(21)16-8-11-18(12-9-16)34-14-4-7-23(24(34)35)32-25(36)31-22-13-10-17(15-20(22)27)26(28,29)30/h2-3,5-6,8-13,15,23,33H,4,7,14H2,1H3,(H2,31,32,36)/t23-/m1/s1.
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 564.56 g/mol, XLogP of 5.20, 6 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]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 142493723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).