1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

C26H26ClFN4O4S — CID 129227154

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)NCc1cccc(-c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(Cl)cc4F)C3=O)cc2)c1
InChIInChI=1S/C26H26ClFN4O4S/c1-37(35,36)29-16-17-4-2-5-19(14-17)18-7-10-21(11-8-18)32-13-3-6-24(25(32)33)31-26(34)30-23-12-9-20(27)15-22(23)28/h2,4-5,7-12,14-15,24,29H,3,6,13,16H2,1H3,(H2,30,31,34)/t24-/m1/s1
InChIKeyQQPVLMVWMKXQHE-XMMPIXPASA-N
MW545.04 g/mol
LogP4.51
Rot. Bonds7

About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 129227154) has the molecular formula C26H26ClFN4O4S and a molecular weight of 545.04 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID129227154
Molecular FormulaC26H26ClFN4O4S
Molecular Weight545.04 g/mol
Exact Mass544.13
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)NCc1cccc(-c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(Cl)cc4F)C3=O)cc2)c1
InChIInChI=1S/C26H26ClFN4O4S/c1-37(35,36)29-16-17-4-2-5-19(14-17)18-7-10-21(11-8-18)32-13-3-6-24(25(32)33)31-26(34)30-23-12-9-20(27)15-22(23)28/h2,4-5,7-12,14-15,24,29H,3,6,13,16H2,1H3,(H2,30,31,34)/t24-/m1/s1
InChIKeyQQPVLMVWMKXQHE-XMMPIXPASA-N
XLogP4.51
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493606
1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226953
N-[[3-[4-(2-oxopiperidin-1-yl)phenyl]phenyl]methyl]methanesulfonamide
CID 154999224
1-(2-fluoro-4-methylphenyl)-3-[1-[4-(3-hydroxycyclopentyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 142493573
1-(2-fluoro-4-methylphenyl)-3-[1-[4-(2-hydroxypentan-3-yl)phenyl]-2-oxopiperidin-3-yl]urea
CID 142493574
1-[1-[4-(4-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]-3-(4-methylphenyl)urea
CID 163572506
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177
1-[2-(aminomethyl)phenyl]-3-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]urea
CID 167807431
1-(3-chloro-2-fluorophenyl)-3-[1-(4-fluoro-3-methylphenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838702
1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea
CID 9291931
1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129227249
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
CID 139454960

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (CID 129227154) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is CS(=O)(=O)NCc1cccc(-c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(Cl)cc4F)C3=O)cc2)c1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is QQPVLMVWMKXQHE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26ClFN4O4S/c1-37(35,36)29-16-17-4-2-5-19(14-17)18-7-10-21(11-8-18)32-13-3-6-24(25(32)33)31-26(34)30-23-12-9-20(27)15-22(23)28/h2,4-5,7-12,14-15,24,29H,3,6,13,16H2,1H3,(H2,30,31,34)/t24-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 545.04 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 129227154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).