3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride

C22H25ClFN3O2 — CID 134500463

IUPAC3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride
SMILESCc1cc(C)c(C(=O)O)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1.Cl
InChIInChI=1S/C22H24FN3O2.ClH/c1-13-10-14(2)21(15(3)20(13)22(27)28)25-18-6-8-26(9-7-18)19-5-4-17(23)11-16(19)12-24;/h4-5,10-11,18,25H,6-9H2,1-3H3,(H,27,28);1H
InChIKeyDJZBLOYTSDVHMQ-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.82
Rot. Bonds4

About 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride

3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride (PubChem CID 134500463) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride
PubChem CID134500463
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride
SMILESCc1cc(C)c(C(=O)O)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1.Cl
InChIInChI=1S/C22H24FN3O2.ClH/c1-13-10-14(2)21(15(3)20(13)22(27)28)25-18-6-8-26(9-7-18)19-5-4-17(23)11-16(19)12-24;/h4-5,10-11,18,25H,6-9H2,1-3H3,(H,27,28);1H
InChIKeyDJZBLOYTSDVHMQ-UHFFFAOYSA-N
XLogP4.82
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride 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

3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoic acid;hydrochloride
CID 161011467
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
5-fluoro-2-[4-[3-[(2S)-4-(3-fluoro-2-methylsulfanylphenyl)-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134507619
2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
CID 134493178
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid
CID 134493185
2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134493344
N-[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide
CID 75374104
2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134499871
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate
CID 134489720

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride?
The IUPAC name of 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride (CID 134500463) is 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride is Cc1cc(C)c(C(=O)O)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1.Cl.
What is the InChIKey of 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride?
The InChIKey is DJZBLOYTSDVHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2.ClH/c1-13-10-14(2)21(15(3)20(13)22(27)28)25-18-6-8-26(9-7-18)19-5-4-17(23)11-16(19)12-24;/h4-5,10-11,18,25H,6-9H2,1-3H3,(H,27,28);1H.
What are the key properties of 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride?
3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride has a molecular weight of 417.91 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid;hydrochloride is sourced from PubChem (CID 134500463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).