2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid

C23H26ClFN2O3 — CID 69261387

IUPAC2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCC(CN2CC[C@H](Oc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C23H26ClFN2O3/c24-17-1-4-19(5-2-17)30-20-9-10-26(15-20)14-16-7-11-27(12-8-16)22-6-3-18(25)13-21(22)23(28)29/h1-6,13,16,20H,7-12,14-15H2,(H,28,29)/t20-/m0/s1
InChIKeyITUVTHKMOAAMMH-FQEVSTJZSA-N
MW432.92 g/mol
LogP4.55
Rot. Bonds6

About 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid

2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid (PubChem CID 69261387) has the molecular formula C23H26ClFN2O3 and a molecular weight of 432.92 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid
PubChem CID69261387
Molecular FormulaC23H26ClFN2O3
Molecular Weight432.92 g/mol
Exact Mass432.16
IUPAC Name2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCC(CN2CC[C@H](Oc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C23H26ClFN2O3/c24-17-1-4-19(5-2-17)30-20-9-10-26(15-20)14-16-7-11-27(12-8-16)22-6-3-18(25)13-21(22)23(28)29/h1-6,13,16,20H,7-12,14-15H2,(H,28,29)/t20-/m0/s1
InChIKeyITUVTHKMOAAMMH-FQEVSTJZSA-N
XLogP4.55
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid with MolForge

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Related Compounds

2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid
CID 69261801
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
2-(4-aminopiperidin-1-yl)-5-chlorobenzoic acid
CID 55009771
2-[1-(2-carbamoyl-4-fluorophenyl)piperidin-4-yl]oxyacetic acid
CID 63902966
2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 69260714
2-(4-aminopiperidin-1-yl)-5-fluorobenzamide
CID 55232289
3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-fluoro-6-hydroxybenzaldehyde
CID 88880163
1-[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]ethanone
CID 43216546
2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone
CID 166407433
2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 69347571
3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
CID 166295366

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid?
The IUPAC name of 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid (CID 69261387) is 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1N1CCC(CN2CC[C@H](Oc3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid?
The InChIKey is ITUVTHKMOAAMMH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26ClFN2O3/c24-17-1-4-19(5-2-17)30-20-9-10-26(15-20)14-16-7-11-27(12-8-16)22-6-3-18(25)13-21(22)23(28)29/h1-6,13,16,20H,7-12,14-15H2,(H,28,29)/t20-/m0/s1.
What are the key properties of 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid?
2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid has a molecular weight of 432.92 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 69261387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).