5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide

C24H27Cl2FN2O4S — CID 122700116

IUPAC5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
SMILESC[C@@H]1[C@H](Oc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCCN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H27Cl2FN2O4S/c1-14-22(4-3-7-29(14)13-15-8-17(25)10-18(26)9-15)33-23-12-21(27)20(11-19(23)16-5-6-16)24(30)28-34(2,31)32/h8-12,14,16,22H,3-7,13H2,1-2H3,(H,28,30)/t14-,22-/m1/s1
InChIKeyAQCJPKSGNJCPEK-JLCFBVMHSA-N
MW529.46 g/mol
LogP5.13
Rot. Bonds7

About 5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 122700116) has the molecular formula C24H27Cl2FN2O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
PubChem CID122700116
Molecular FormulaC24H27Cl2FN2O4S
Molecular Weight529.46 g/mol
Exact Mass528.11
IUPAC Name5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
SMILESC[C@@H]1[C@H](Oc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCCN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H27Cl2FN2O4S/c1-14-22(4-3-7-29(14)13-15-8-17(25)10-18(26)9-15)33-23-12-21(27)20(11-19(23)16-5-6-16)24(30)28-34(2,31)32/h8-12,14,16,22H,3-7,13H2,1-2H3,(H,28,30)/t14-,22-/m1/s1
InChIKeyAQCJPKSGNJCPEK-JLCFBVMHSA-N
XLogP5.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118353658
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 123723079
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate
CID 118353665
5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 144850234

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide (CID 122700116) is 5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide is C[C@@H]1[C@H](Oc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCCN1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is AQCJPKSGNJCPEK-JLCFBVMHSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O4S/c1-14-22(4-3-7-29(14)13-15-8-17(25)10-18(26)9-15)33-23-12-21(27)20(11-19(23)16-5-6-16)24(30)28-34(2,31)32/h8-12,14,16,22H,3-7,13H2,1-2H3,(H,28,30)/t14-,22-/m1/s1.
What are the key properties of 5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 529.46 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(2R,3R)-1-[(3,5-dichlorophenyl)methyl]-2-methylpiperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 122700116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).