5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

C26H31Cl2FN2O4S — CID 118110519

IUPAC5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCC[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C26H31Cl2FN2O4S/c1-3-24(18-10-19(27)12-20(28)11-18)31-8-6-16(7-9-31)15-35-25-14-23(29)22(13-21(25)17-4-5-17)26(32)30-36(2,33)34/h10-14,16-17,24H,3-9,15H2,1-2H3,(H,30,32)/t24-/m1/s1
InChIKeyCYZIUYSSULFUGZ-XMMPIXPASA-N
MW557.52 g/mol
LogP5.94
Rot. Bonds9

About 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110519) has the molecular formula C26H31Cl2FN2O4S and a molecular weight of 557.52 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110519
Molecular FormulaC26H31Cl2FN2O4S
Molecular Weight557.52 g/mol
Exact Mass556.14
IUPAC Name5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCC[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C26H31Cl2FN2O4S/c1-3-24(18-10-19(27)12-20(28)11-18)31-8-6-16(7-9-31)15-35-25-14-23(29)22(13-21(25)17-4-5-17)26(32)30-36(2,33)34/h10-14,16-17,24H,3-9,15H2,1-2H3,(H,30,32)/t24-/m1/s1
InChIKeyCYZIUYSSULFUGZ-XMMPIXPASA-N
XLogP5.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 118110519) is 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is CC[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is CYZIUYSSULFUGZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31Cl2FN2O4S/c1-3-24(18-10-19(27)12-20(28)11-18)31-8-6-16(7-9-31)15-35-25-14-23(29)22(13-21(25)17-4-5-17)26(32)30-36(2,33)34/h10-14,16-17,24H,3-9,15H2,1-2H3,(H,30,32)/t24-/m1/s1.
What are the key properties of 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 557.52 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).