4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide

C25H29ClF2N2O3S — CID 144850827

IUPAC4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide
SMILESCC(c1cc(F)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)=O)cc2C2CC2)CC1
InChIInChI=1S/C25H29ClF2N2O3S/c1-15(18-9-19(26)11-20(27)10-18)30-7-5-16(6-8-30)14-33-24-13-23(28)22(25(31)29-34(2)32)12-21(24)17-3-4-17/h9-13,15-17H,3-8,14H2,1-2H3,(H,29,31)
InChIKeyOLHYKAQGHXLEQR-UHFFFAOYSA-N
MW511.03 g/mol
LogP5.37
Rot. Bonds8

About 4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide

4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide (PubChem CID 144850827) has the molecular formula C25H29ClF2N2O3S and a molecular weight of 511.03 g/mol. Its IUPAC name is 4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide.

Molecular Properties

Compound Name4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide
PubChem CID144850827
Molecular FormulaC25H29ClF2N2O3S
Molecular Weight511.03 g/mol
Exact Mass510.16
IUPAC Name4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide
SMILESCC(c1cc(F)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)=O)cc2C2CC2)CC1
InChIInChI=1S/C25H29ClF2N2O3S/c1-15(18-9-19(26)11-20(27)10-18)30-7-5-16(6-8-30)14-33-24-13-23(28)22(25(31)29-34(2)32)12-21(24)17-3-4-17/h9-13,15-17H,3-8,14H2,1-2H3,(H,29,31)
InChIKeyOLHYKAQGHXLEQR-UHFFFAOYSA-N
XLogP5.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.03
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide?
The IUPAC name of 4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide (CID 144850827) is 4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide.
What is the SMILES notation for 4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide?
The canonical SMILES for 4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide is CC(c1cc(F)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)=O)cc2C2CC2)CC1.
What is the InChIKey of 4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide?
The InChIKey is OLHYKAQGHXLEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N2O3S/c1-15(18-9-19(26)11-20(27)10-18)30-7-5-16(6-8-30)14-33-24-13-23(28)22(25(31)29-34(2)32)12-21(24)17-3-4-17/h9-13,15-17H,3-8,14H2,1-2H3,(H,29,31).
What are the key properties of 4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide?
4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide has a molecular weight of 511.03 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide is sourced from PubChem (CID 144850827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).