4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C26H29ClF4N2O4S — CID 118110869

IUPAC4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCC1(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C26H29ClF4N2O4S/c1-25(7-9-33(10-8-25)14-17-11-18(27)5-6-21(17)26(29,30)31)15-37-23-13-22(28)20(12-19(23)16-3-4-16)24(34)32-38(2,35)36/h5-6,11-13,16H,3-4,7-10,14-15H2,1-2H3,(H,32,34)
InChIKeyLXLJQUXLUKXWCO-UHFFFAOYSA-N
MW577.04 g/mol
LogP5.75
Rot. Bonds8

About 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110869) has the molecular formula C26H29ClF4N2O4S and a molecular weight of 577.04 g/mol. Its IUPAC name is 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110869
Molecular FormulaC26H29ClF4N2O4S
Molecular Weight577.04 g/mol
Exact Mass576.15
IUPAC Name4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCC1(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C26H29ClF4N2O4S/c1-25(7-9-33(10-8-25)14-17-11-18(27)5-6-21(17)26(29,30)31)15-37-23-13-22(28)20(12-19(23)16-3-4-16)24(34)32-38(2,35)36/h5-6,11-13,16H,3-4,7-10,14-15H2,1-2H3,(H,32,34)
InChIKeyLXLJQUXLUKXWCO-UHFFFAOYSA-N
XLogP5.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110869) is 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CC1(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is LXLJQUXLUKXWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF4N2O4S/c1-25(7-9-33(10-8-25)14-17-11-18(27)5-6-21(17)26(29,30)31)15-37-23-13-22(28)20(12-19(23)16-3-4-16)24(34)32-38(2,35)36/h5-6,11-13,16H,3-4,7-10,14-15H2,1-2H3,(H,32,34).
What are the key properties of 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 577.04 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).