5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate

C23H23Cl2FNO3- — CID 131743623

IUPAC5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Oc2cc(F)c(C(=O)[O-])cc2C2CC2)C1
InChIInChI=1S/C23H24Cl2FNO3/c1-13(15-7-16(24)9-17(25)8-15)27-6-2-3-18(12-27)30-22-11-21(26)20(23(28)29)10-19(22)14-4-5-14/h7-11,13-14,18H,2-6,12H2,1H3,(H,28,29)/p-1/t13-,18+/m0/s1
InChIKeyXQPOKGKTXKXRPS-SCLBCKFNSA-M
MW451.35 g/mol
LogP4.98
Rot. Bonds6

About 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate

5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate (PubChem CID 131743623) has the molecular formula C23H23Cl2FNO3- and a molecular weight of 451.35 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate.

Molecular Properties

Compound Name5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate
PubChem CID131743623
Molecular FormulaC23H23Cl2FNO3-
Molecular Weight451.35 g/mol
Exact Mass450.10
IUPAC Name5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Oc2cc(F)c(C(=O)[O-])cc2C2CC2)C1
InChIInChI=1S/C23H24Cl2FNO3/c1-13(15-7-16(24)9-17(25)8-15)27-6-2-3-18(12-27)30-22-11-21(26)20(23(28)29)10-19(22)14-4-5-14/h7-11,13-14,18H,2-6,12H2,1H3,(H,28,29)/p-1/t13-,18+/m0/s1
InChIKeyXQPOKGKTXKXRPS-SCLBCKFNSA-M
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate with MolForge

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Related Compounds

5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
CID 118353523
4-[1-[1-(5-chloro-6-cyclopropyl-2-pyridinyl)ethyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849880
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
CID 144850342
tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653933
[[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450843
[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
CID 166761416
4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
CID 144850062
5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144850860
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide
CID 118353802
tert-butyl (2S)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653917

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate?
The IUPAC name of 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate (CID 131743623) is 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate.
What is the SMILES notation for 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate?
The canonical SMILES for 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate is C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Oc2cc(F)c(C(=O)[O-])cc2C2CC2)C1.
What is the InChIKey of 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate?
The InChIKey is XQPOKGKTXKXRPS-SCLBCKFNSA-M. The full InChI is InChI=1S/C23H24Cl2FNO3/c1-13(15-7-16(24)9-17(25)8-15)27-6-2-3-18(12-27)30-22-11-21(26)20(23(28)29)10-19(22)14-4-5-14/h7-11,13-14,18H,2-6,12H2,1H3,(H,28,29)/p-1/t13-,18+/m0/s1.
What are the key properties of 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate?
5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate has a molecular weight of 451.35 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate is sourced from PubChem (CID 131743623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).