4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid

C23H24ClF2NO3 — CID 118120532

IUPAC4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
SMILESC[C@H]1CC[C@@H](Oc2cc(F)c(C(=O)O)cc2C2CC2)CN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C23H24ClF2NO3/c1-13-2-7-17(12-27(13)11-15-5-6-16(25)8-20(15)24)30-22-10-21(26)19(23(28)29)9-18(22)14-3-4-14/h5-6,8-10,13-14,17H,2-4,7,11-12H2,1H3,(H,28,29)/t13-,17+/m0/s1
InChIKeyOPQHNDYFKSVBHR-SUMWQHHRSA-N
MW435.90 g/mol
LogP5.63
Rot. Bonds6

About 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid

4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 118120532) has the molecular formula C23H24ClF2NO3 and a molecular weight of 435.90 g/mol. Its IUPAC name is 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID118120532
Molecular FormulaC23H24ClF2NO3
Molecular Weight435.90 g/mol
Exact Mass435.14
IUPAC Name4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
SMILESC[C@H]1CC[C@@H](Oc2cc(F)c(C(=O)O)cc2C2CC2)CN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C23H24ClF2NO3/c1-13-2-7-17(12-27(13)11-15-5-6-16(25)8-20(15)24)30-22-10-21(26)19(23(28)29)9-18(22)14-3-4-14/h5-6,8-10,13-14,17H,2-4,7,11-12H2,1H3,(H,28,29)/t13-,17+/m0/s1
InChIKeyOPQHNDYFKSVBHR-SUMWQHHRSA-N
XLogP5.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.90
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid with MolForge

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Related Compounds

tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118353601
1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 129315159
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid
CID 145194200
5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
CID 118353523
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
CID 144850808
4-[1-[(2-chloro-4-fluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110574
methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate
CID 118353519
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid (CID 118120532) is 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid is C[C@H]1CC[C@@H](Oc2cc(F)c(C(=O)O)cc2C2CC2)CN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is OPQHNDYFKSVBHR-SUMWQHHRSA-N. The full InChI is InChI=1S/C23H24ClF2NO3/c1-13-2-7-17(12-27(13)11-15-5-6-16(25)8-20(15)24)30-22-10-21(26)19(23(28)29)9-18(22)14-3-4-14/h5-6,8-10,13-14,17H,2-4,7,11-12H2,1H3,(H,28,29)/t13-,17+/m0/s1.
What are the key properties of 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid?
4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 435.90 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 118120532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).