5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

C27H33Cl2FN2O5S — CID 118111413

IUPAC5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCOC[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(C)(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C27H33Cl2FN2O5S/c1-27(6-8-32(9-7-27)24(15-36-2)18-10-19(28)12-20(29)11-18)16-37-25-14-23(30)22(13-21(25)17-4-5-17)26(33)31-38(3,34)35/h10-14,17,24H,4-9,15-16H2,1-3H3,(H,31,33)/t24-/m1/s1
InChIKeyXRNKNZSYIMJPQE-XMMPIXPASA-N
MW587.54 g/mol
LogP5.57
Rot. Bonds10

About 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118111413) has the molecular formula C27H33Cl2FN2O5S and a molecular weight of 587.54 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118111413
Molecular FormulaC27H33Cl2FN2O5S
Molecular Weight587.54 g/mol
Exact Mass586.15
IUPAC Name5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCOC[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(C)(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C27H33Cl2FN2O5S/c1-27(6-8-32(9-7-27)24(15-36-2)18-10-19(28)12-20(29)11-18)16-37-25-14-23(30)22(13-21(25)17-4-5-17)26(33)31-38(3,34)35/h10-14,17,24H,4-9,15-16H2,1-3H3,(H,31,33)/t24-/m1/s1
InChIKeyXRNKNZSYIMJPQE-XMMPIXPASA-N
XLogP5.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 118111413) is 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is COC[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(C)(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is XRNKNZSYIMJPQE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33Cl2FN2O5S/c1-27(6-8-32(9-7-27)24(15-36-2)18-10-19(28)12-20(29)11-18)16-37-25-14-23(30)22(13-21(25)17-4-5-17)26(33)31-38(3,34)35/h10-14,17,24H,4-9,15-16H2,1-3H3,(H,31,33)/t24-/m1/s1.
What are the key properties of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 587.54 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118111413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).