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

C23H23ClF4N2O3 — CID 118120684

IUPAC4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C23H23ClF4N2O3/c24-15-8-17(10-18(9-15)33-23(26,27)28)32-16-3-5-30(6-4-16)12-14-7-21(25)20(22(29)31)11-19(14)13-1-2-13/h7-11,13,16H,1-6,12H2,(H2,29,31)
InChIKeyAHLGPCZDAPQKRY-UHFFFAOYSA-N
MW486.89 g/mol
LogP5.40
Rot. Bonds7

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

4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide (PubChem CID 118120684) has the molecular formula C23H23ClF4N2O3 and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
PubChem CID118120684
Molecular FormulaC23H23ClF4N2O3
Molecular Weight486.89 g/mol
Exact Mass486.13
IUPAC Name4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C23H23ClF4N2O3/c24-15-8-17(10-18(9-15)33-23(26,27)28)32-16-3-5-30(6-4-16)12-14-7-21(25)20(22(29)31)11-19(14)13-1-2-13/h7-11,13,16H,1-6,12H2,(H2,29,31)
InChIKeyAHLGPCZDAPQKRY-UHFFFAOYSA-N
XLogP5.40
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide (CID 118120684) is 4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide is NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1F.
What is the InChIKey of 4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The InChIKey is AHLGPCZDAPQKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N2O3/c24-15-8-17(10-18(9-15)33-23(26,27)28)32-16-3-5-30(6-4-16)12-14-7-21(25)20(22(29)31)11-19(14)13-1-2-13/h7-11,13,16H,1-6,12H2,(H2,29,31).
What are the key properties of 4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide has a molecular weight of 486.89 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118120684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).