4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide

C23H22ClF5N2O2 — CID 118120610

IUPAC4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
InChIInChI=1S/C23H22ClF5N2O2/c24-18-8-14(23(27,28)29)9-20(21(18)26)33-15-3-5-31(6-4-15)11-13-7-19(25)17(22(30)32)10-16(13)12-1-2-12/h7-10,12,15H,1-6,11H2,(H2,30,32)
InChIKeyXGLRCVHKEVJTNI-UHFFFAOYSA-N
MW488.88 g/mol
LogP5.66
Rot. Bonds6

About 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide

4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide (PubChem CID 118120610) has the molecular formula C23H22ClF5N2O2 and a molecular weight of 488.88 g/mol. Its IUPAC name is 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
PubChem CID118120610
Molecular FormulaC23H22ClF5N2O2
Molecular Weight488.88 g/mol
Exact Mass488.13
IUPAC Name4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
InChIInChI=1S/C23H22ClF5N2O2/c24-18-8-14(23(27,28)29)9-20(21(18)26)33-15-3-5-31(6-4-15)11-13-7-19(25)17(22(30)32)10-16(13)12-1-2-12/h7-10,12,15H,1-6,11H2,(H2,30,32)
InChIKeyXGLRCVHKEVJTNI-UHFFFAOYSA-N
XLogP5.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.88
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide (CID 118120610) is 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide is NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F.
What is the InChIKey of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The InChIKey is XGLRCVHKEVJTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF5N2O2/c24-18-8-14(23(27,28)29)9-20(21(18)26)33-15-3-5-31(6-4-15)11-13-7-19(25)17(22(30)32)10-16(13)12-1-2-12/h7-10,12,15H,1-6,11H2,(H2,30,32).
What are the key properties of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide has a molecular weight of 488.88 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118120610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).