5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid

C24H24Cl2FNO3 — CID 126732930

IUPAC5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2C3CC[C@H]2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F
InChIInChI=1S/C24H24Cl2FNO3/c25-15-6-16(26)8-19(7-15)31-20-9-17-3-4-18(10-20)28(17)12-14-5-23(27)22(24(29)30)11-21(14)13-1-2-13/h5-8,11,13,17-18,20H,1-4,9-10,12H2,(H,29,30)/t17-,18?,20?/m0/s1
InChIKeyDOXVBYBXCZQSTL-ZJRDLVKKSA-N
MW464.36 g/mol
LogP6.28
Rot. Bonds6

About 5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid

5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid (PubChem CID 126732930) has the molecular formula C24H24Cl2FNO3 and a molecular weight of 464.36 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
PubChem CID126732930
Molecular FormulaC24H24Cl2FNO3
Molecular Weight464.36 g/mol
Exact Mass463.11
IUPAC Name5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2C3CC[C@H]2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F
InChIInChI=1S/C24H24Cl2FNO3/c25-15-6-16(26)8-19(7-15)31-20-9-17-3-4-18(10-20)28(17)12-14-5-23(27)22(24(29)30)11-21(14)13-1-2-13/h5-8,11,13,17-18,20H,1-4,9-10,12H2,(H,29,30)/t17-,18?,20?/m0/s1
InChIKeyDOXVBYBXCZQSTL-ZJRDLVKKSA-N
XLogP6.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 144850034
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
CID 118359733
(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653686
[[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450884
4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118353624
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
CID 90021192
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid
CID 118353897
acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 162329191
5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 174984705
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]-N-oxobenzamide
CID 144850175
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]benzamide
CID 118120359

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid (CID 126732930) is 5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2C3CC[C@H]2CC(Oc2cc(Cl)cc(Cl)c2)C3)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is DOXVBYBXCZQSTL-ZJRDLVKKSA-N. The full InChI is InChI=1S/C24H24Cl2FNO3/c25-15-6-16(26)8-19(7-15)31-20-9-17-3-4-18(10-20)28(17)12-14-5-23(27)22(24(29)30)11-21(14)13-1-2-13/h5-8,11,13,17-18,20H,1-4,9-10,12H2,(H,29,30)/t17-,18?,20?/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 464.36 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 126732930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).