4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid

C23H23ClF4N2O3 — CID 118120589

IUPAC4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
SMILESCC1(Oc2cc(C(F)(F)F)c(Cl)cn2)CCN(Cc2cc(F)c(C(=O)O)cc2C2CC2)CC1
InChIInChI=1S/C23H23ClF4N2O3/c1-22(33-20-10-17(23(26,27)28)18(24)11-29-20)4-6-30(7-5-22)12-14-8-19(25)16(21(31)32)9-15(14)13-2-3-13/h8-11,13H,2-7,12H2,1H3,(H,31,32)
InChIKeyOSJMUXMMGMXXBZ-UHFFFAOYSA-N
MW486.89 g/mol
LogP5.90
Rot. Bonds6

About 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid

4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 118120589) has the molecular formula C23H23ClF4N2O3 and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID118120589
Molecular FormulaC23H23ClF4N2O3
Molecular Weight486.89 g/mol
Exact Mass486.13
IUPAC Name4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
SMILESCC1(Oc2cc(C(F)(F)F)c(Cl)cn2)CCN(Cc2cc(F)c(C(=O)O)cc2C2CC2)CC1
InChIInChI=1S/C23H23ClF4N2O3/c1-22(33-20-10-17(23(26,27)28)18(24)11-29-20)4-6-30(7-5-22)12-14-8-19(25)16(21(31)32)9-15(14)13-2-3-13/h8-11,13H,2-7,12H2,1H3,(H,31,32)
InChIKeyOSJMUXMMGMXXBZ-UHFFFAOYSA-N
XLogP5.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid with MolForge

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Related Compounds

acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate
CID 159248175
[[4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450899
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
CID 118120750
4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 118120756
4-[[(2S,4S)-4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 144850847
4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride
CID 118648941
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 174984705
4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 129315150
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 118353890
tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 122700035
5-cyclopropyl-2-fluoro-N-oxo-4-[[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzamide
CID 144850879

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid (CID 118120589) is 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid is CC1(Oc2cc(C(F)(F)F)c(Cl)cn2)CCN(Cc2cc(F)c(C(=O)O)cc2C2CC2)CC1.
What is the InChIKey of 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is OSJMUXMMGMXXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N2O3/c1-22(33-20-10-17(23(26,27)28)18(24)11-29-20)4-6-30(7-5-22)12-14-8-19(25)16(21(31)32)9-15(14)13-2-3-13/h8-11,13H,2-7,12H2,1H3,(H,31,32).
What are the key properties of 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid?
4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 486.89 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 118120589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).