4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid

C35H35Cl2F2N3O4 — CID 152614777

IUPAC4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1C
InChIInChI=1S/C35H35Cl2F2N3O4/c1-21-29(33(43)44)35(27-5-4-6-28(36)31(27)37,30(34(45)46)22(2)40(21)3)15-16-41-17-19-42(20-18-41)32(23-7-11-25(38)12-8-23)24-9-13-26(39)14-10-24/h4-14,32H,15-20H2,1-3H3,(H,43,44)(H,45,46)
InChIKeyZAGUDTJCQXDSCV-UHFFFAOYSA-N
MW670.58 g/mol
LogP6.97
Rot. Bonds9

About 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid

4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid (PubChem CID 152614777) has the molecular formula C35H35Cl2F2N3O4 and a molecular weight of 670.58 g/mol. Its IUPAC name is 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid
PubChem CID152614777
Molecular FormulaC35H35Cl2F2N3O4
Molecular Weight670.58 g/mol
Exact Mass669.20
IUPAC Name4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1C
InChIInChI=1S/C35H35Cl2F2N3O4/c1-21-29(33(43)44)35(27-5-4-6-28(36)31(27)37,30(34(45)46)22(2)40(21)3)15-16-41-17-19-42(20-18-41)32(23-7-11-25(38)12-8-23)24-9-13-26(39)14-10-24/h4-14,32H,15-20H2,1-3H3,(H,43,44)(H,45,46)
InChIKeyZAGUDTJCQXDSCV-UHFFFAOYSA-N
XLogP6.97
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.58
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic 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-(2,3-dichlorophenyl)-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid
CID 68625844
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 36850979
5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19871260
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid
CID 57229301
1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 56509402
methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate
CID 46185711
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid (CID 152614777) is 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)(c2cccc(Cl)c2Cl)C(C(=O)O)=C(C)N1C.
What is the InChIKey of 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid?
The InChIKey is ZAGUDTJCQXDSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl2F2N3O4/c1-21-29(33(43)44)35(27-5-4-6-28(36)31(27)37,30(34(45)46)22(2)40(21)3)15-16-41-17-19-42(20-18-41)32(23-7-11-25(38)12-8-23)24-9-13-26(39)14-10-24/h4-14,32H,15-20H2,1-3H3,(H,43,44)(H,45,46).
What are the key properties of 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid?
4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid has a molecular weight of 670.58 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-4-(2,3-dichlorophenyl)-1,2,6-trimethylpyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 152614777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).