4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid

C24H23ClF5NO3 — CID 118353890

IUPAC4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C24H23ClF5NO3/c25-17-8-14(7-16(9-17)24(28,29)30)12-31-5-3-23(27,4-6-31)13-34-21-11-20(26)19(22(32)33)10-18(21)15-1-2-15/h7-11,15H,1-6,12-13H2,(H,32,33)
InChIKeyVNFMKFWBBLBIJV-UHFFFAOYSA-N
MW503.90 g/mol
LogP6.46
Rot. Bonds7

About 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid

4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 118353890) has the molecular formula C24H23ClF5NO3 and a molecular weight of 503.90 g/mol. Its IUPAC name is 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID118353890
Molecular FormulaC24H23ClF5NO3
Molecular Weight503.90 g/mol
Exact Mass503.13
IUPAC Name4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C24H23ClF5NO3/c25-17-8-14(7-16(9-17)24(28,29)30)12-31-5-3-23(27,4-6-31)13-34-21-11-20(26)19(22(32)33)10-18(21)15-1-2-15/h7-11,15H,1-6,12-13H2,(H,32,33)
InChIKeyVNFMKFWBBLBIJV-UHFFFAOYSA-N
XLogP6.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.90
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride
CID 118648941
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]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 122700035
[4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone
CID 138699778
5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzamide
CID 144850725
4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 118120756
4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid
CID 166065028
benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid
CID 144996317
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide
CID 145194270
1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
CID 144850460

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid (CID 118353890) is 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1F.
What is the InChIKey of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is VNFMKFWBBLBIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF5NO3/c25-17-8-14(7-16(9-17)24(28,29)30)12-31-5-3-23(27,4-6-31)13-34-21-11-20(26)19(22(32)33)10-18(21)15-1-2-15/h7-11,15H,1-6,12-13H2,(H,32,33).
What are the key properties of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 503.90 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 118353890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).