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

C25H29Cl2FN2O4S — CID 118110617

IUPAC5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCC1(C)CO[C@H](Cc2cc(Cl)cc(Cl)c2)CN1Cc1cc(F)c(C(=O)NS(C)(=O)=O)cc1C1CC1
InChIInChI=1S/C25H29Cl2FN2O4S/c1-25(2)14-34-20(8-15-6-18(26)10-19(27)7-15)13-30(25)12-17-9-23(28)22(11-21(17)16-4-5-16)24(31)29-35(3,32)33/h6-7,9-11,16,20H,4-5,8,12-14H2,1-3H3,(H,29,31)/t20-/m1/s1
InChIKeyOETZKAGCLMZSKS-HXUWFJFHSA-N
MW543.49 g/mol
LogP4.92
Rot. Bonds7

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

5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110617) has the molecular formula C25H29Cl2FN2O4S and a molecular weight of 543.49 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110617
Molecular FormulaC25H29Cl2FN2O4S
Molecular Weight543.49 g/mol
Exact Mass542.12
IUPAC Name5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCC1(C)CO[C@H](Cc2cc(Cl)cc(Cl)c2)CN1Cc1cc(F)c(C(=O)NS(C)(=O)=O)cc1C1CC1
InChIInChI=1S/C25H29Cl2FN2O4S/c1-25(2)14-34-20(8-15-6-18(26)10-19(27)7-15)13-30(25)12-17-9-23(28)22(11-21(17)16-4-5-16)24(31)29-35(3,32)33/h6-7,9-11,16,20H,4-5,8,12-14H2,1-3H3,(H,29,31)/t20-/m1/s1
InChIKeyOETZKAGCLMZSKS-HXUWFJFHSA-N
XLogP4.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (CID 118110617) is 5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is CC1(C)CO[C@H](Cc2cc(Cl)cc(Cl)c2)CN1Cc1cc(F)c(C(=O)NS(C)(=O)=O)cc1C1CC1.
What is the InChIKey of 5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is OETZKAGCLMZSKS-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29Cl2FN2O4S/c1-25(2)14-34-20(8-15-6-18(26)10-19(27)7-15)13-30(25)12-17-9-23(28)22(11-21(17)16-4-5-16)24(31)29-35(3,32)33/h6-7,9-11,16,20H,4-5,8,12-14H2,1-3H3,(H,29,31)/t20-/m1/s1.
What are the key properties of 5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[(2R)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 543.49 g/mol, XLogP of 4.92, 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)-2-[(3,5-dichlorophenyl)methyl]-5,5-dimethylmorpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).