4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid

C22H23Cl2FN2O3 — CID 24745152

IUPAC4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1F)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H23Cl2FN2O3/c23-18-5-1-14(11-19(18)24)13-27-9-7-17(8-10-27)26-21(28)6-4-15-2-3-16(22(29)30)12-20(15)25/h1-3,5,11-12,17H,4,6-10,13H2,(H,26,28)(H,29,30)
InChIKeyAACCZMZYQSKMFB-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.54
Rot. Bonds7

About 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid

4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid (PubChem CID 24745152) has the molecular formula C22H23Cl2FN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid
PubChem CID24745152
Molecular FormulaC22H23Cl2FN2O3
Molecular Weight453.34 g/mol
Exact Mass452.11
IUPAC Name4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1F)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H23Cl2FN2O3/c23-18-5-1-14(11-19(18)24)13-27-9-7-17(8-10-27)26-21(28)6-4-15-2-3-16(22(29)30)12-20(15)25/h1-3,5,11-12,17H,4,6-10,13H2,(H,26,28)(H,29,30)
InChIKeyAACCZMZYQSKMFB-UHFFFAOYSA-N
XLogP4.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid with MolForge

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Related Compounds

N-{2-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-ethyl}-4-fluoro-benzamide
CID 13900361
3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
CID 44525568
N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-4-fluorobenzamide
CID 44529272
N-[1-(3,4-dichlorophenyl)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-2-phenylacetamide
CID 44536576
3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536968
N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid
CID 44525566
5-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide
CID 44529307
3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
CID 44536606
4-[2-[(3-Chlorobenzoyl)amino]ethyl]benzoic acid
CID 43233744
4-[[(3,4-Dichlorobenzoyl)amino]methyl]benzoic acid
CID 17171886
N-[(2R)-2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-4-fluoro-N-methylbenzamide
CID 44394168
N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide
CID 15434905

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid (CID 24745152) is 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid is O=C(CCc1ccc(C(=O)O)cc1F)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid?
The InChIKey is AACCZMZYQSKMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O3/c23-18-5-1-14(11-19(18)24)13-27-9-7-17(8-10-27)26-21(28)6-4-15-2-3-16(22(29)30)12-20(15)25/h1-3,5,11-12,17H,4,6-10,13H2,(H,26,28)(H,29,30).
What are the key properties of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid?
4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid has a molecular weight of 453.34 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid is sourced from PubChem (CID 24745152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).