5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid

C23H24Cl2FNO2 — CID 118353809

IUPAC5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(C[C@H]2CCCN(Cc3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C23H24Cl2FNO2/c24-18-7-15(8-19(25)10-18)13-27-5-1-2-14(12-27)6-17-9-22(26)21(23(28)29)11-20(17)16-3-4-16/h7-11,14,16H,1-6,12-13H2,(H,28,29)/t14-/m1/s1
InChIKeyAKEPISHETDWKDB-CQSZACIVSA-N
MW436.35 g/mol
LogP6.16
Rot. Bonds6

About 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid

5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118353809) has the molecular formula C23H24Cl2FNO2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid
PubChem CID118353809
Molecular FormulaC23H24Cl2FNO2
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Name5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(C[C@H]2CCCN(Cc3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C23H24Cl2FNO2/c24-18-7-15(8-19(25)10-18)13-27-5-1-2-14(12-27)6-17-9-22(26)21(23(28)29)11-20(17)16-3-4-16/h7-11,14,16H,1-6,12-13H2,(H,28,29)/t14-/m1/s1
InChIKeyAKEPISHETDWKDB-CQSZACIVSA-N
XLogP6.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(4-Carboxy-2,6-dichlorophenyl)methyl-(2-carboxyethyl)amino]methyl]phthalic acid
CID 132819883
Synthesis of 5-cyclopropyl-4-((4-((3,5-dichlorobenzyl)oxy)piperidin-1-yl)methyl)-2-fluoro-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120365
4-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-fluoroethoxy]-2-phenylpiperidin-1-yl]methyl]-3-methylbenzoic acid
CID 168281771
2-Chloro-3'-[1-(dimethylamino)ethyl]biphenyl-4-carboxylic acid
CID 56701882
3-[1-(2-Chloro-6-fluorobenzoyl)piperidin-3-YL]benzoic acid
CID 72892973
2-[3-[4-(2-Chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
CID 6734950
2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid
CID 136583638
4-(4-Carboxy-2-fluorobenzylidene)-1-(4-chlorobenzoyl)piperidine
CID 19372677
(3',5'-Dichloro-4'-hydroxymethyl-biphenyl-4-yl)-(4-trifluoromethyl-piperidin-1-yl)-methanone
CID 57672063
4-(3-Fluorophenyl)-3-(piperidin-1-ylmethyl)benzoic acid
CID 57837616
4-(4-Fluorophenyl)-3-(piperidin-1-ylmethyl)benzoic acid
CID 57837893
2-[4-[[3-(2,6-Dichlorophenyl)propanoyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]benzoic acid
CID 66774676

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid (CID 118353809) is 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(C[C@H]2CCCN(Cc3cc(Cl)cc(Cl)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is AKEPISHETDWKDB-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24Cl2FNO2/c24-18-7-15(8-19(25)10-18)13-27-5-1-2-14(12-27)6-17-9-22(26)21(23(28)29)11-20(17)16-3-4-16/h7-11,14,16H,1-6,12-13H2,(H,28,29)/t14-/m1/s1.
What are the key properties of 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 436.35 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118353809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).