1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea

C25H23F4N5O4S — CID 142493605

IUPAC1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CC(F)C[C@@H](NC(=O)Nc3ccc(C(F)(F)F)nc3)C2=O)cc1
InChIInChI=1S/C25H23F4N5O4S/c1-39(37,38)33-20-5-3-2-4-19(20)15-6-9-18(10-7-15)34-14-16(26)12-21(23(34)35)32-24(36)31-17-8-11-22(30-13-17)25(27,28)29/h2-11,13,16,21,33H,12,14H2,1H3,(H2,31,32,36)/t16?,21-/m1/s1
InChIKeyGKNSHWGEGIWVDD-CAWMZFRYSA-N
MW565.55 g/mol
LogP4.40
Rot. Bonds6

About 1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea

1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 142493605) has the molecular formula C25H23F4N5O4S and a molecular weight of 565.55 g/mol. Its IUPAC name is 1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID142493605
Molecular FormulaC25H23F4N5O4S
Molecular Weight565.55 g/mol
Exact Mass565.14
IUPAC Name1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CC(F)C[C@@H](NC(=O)Nc3ccc(C(F)(F)F)nc3)C2=O)cc1
InChIInChI=1S/C25H23F4N5O4S/c1-39(37,38)33-20-5-3-2-4-19(20)15-6-9-18(10-7-15)34-14-16(26)12-21(23(34)35)32-24(36)31-17-8-11-22(30-13-17)25(27,28)29/h2-11,13,16,21,33H,12,14H2,1H3,(H2,31,32,36)/t16?,21-/m1/s1
InChIKeyGKNSHWGEGIWVDD-CAWMZFRYSA-N
XLogP4.40
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (CID 142493605) is 1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2CC(F)C[C@@H](NC(=O)Nc3ccc(C(F)(F)F)nc3)C2=O)cc1.
What is the InChIKey of 1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is GKNSHWGEGIWVDD-CAWMZFRYSA-N. The full InChI is InChI=1S/C25H23F4N5O4S/c1-39(37,38)33-20-5-3-2-4-19(20)15-6-9-18(10-7-15)34-14-16(26)12-21(23(34)35)32-24(36)31-17-8-11-22(30-13-17)25(27,28)29/h2-11,13,16,21,33H,12,14H2,1H3,(H2,31,32,36)/t16?,21-/m1/s1.
What are the key properties of 1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 565.55 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 142493605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).