4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C26H28ClF5N2O4S — CID 118110477

IUPAC4-[[1-[[3-chloro-2-fluoro-5-(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(C(F)(F)F)cc(Cl)c2F)CC1
InChIInChI=1S/C26H28ClF5N2O4S/c1-25(5-7-34(8-6-25)13-16-9-17(26(30,31)32)10-20(27)23(16)29)14-38-22-12-21(28)19(11-18(22)15-3-4-15)24(35)33-39(2,36)37/h9-12,15H,3-8,13-14H2,1-2H3,(H,33,35)
InChIKeyVCYUDKGDSCTDPU-UHFFFAOYSA-N
MW595.03 g/mol
LogP5.88
Rot. Bonds8

About 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110477) has the molecular formula C26H28ClF5N2O4S and a molecular weight of 595.03 g/mol. Its IUPAC name is 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110477
Molecular FormulaC26H28ClF5N2O4S
Molecular Weight595.03 g/mol
Exact Mass594.14
IUPAC Name4-[[1-[[3-chloro-2-fluoro-5-(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(C(F)(F)F)cc(Cl)c2F)CC1
InChIInChI=1S/C26H28ClF5N2O4S/c1-25(5-7-34(8-6-25)13-16-9-17(26(30,31)32)10-20(27)23(16)29)14-38-22-12-21(28)19(11-18(22)15-3-4-15)24(35)33-39(2,36)37/h9-12,15H,3-8,13-14H2,1-2H3,(H,33,35)
InChIKeyVCYUDKGDSCTDPU-UHFFFAOYSA-N
XLogP5.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.03
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110477) is 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[[3-chloro-2-fluoro-5-(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(C(F)(F)F)cc(Cl)c2F)CC1.
What is the InChIKey of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is VCYUDKGDSCTDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF5N2O4S/c1-25(5-7-34(8-6-25)13-16-9-17(26(30,31)32)10-20(27)23(16)29)14-38-22-12-21(28)19(11-18(22)15-3-4-15)24(35)33-39(2,36)37/h9-12,15H,3-8,13-14H2,1-2H3,(H,33,35).
What are the key properties of 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 595.03 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).