2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C31H33F3N2O4 — CID 68521484

IUPAC2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)N(Cc1ccc(C#N)cc1)Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N2O2.C2HF3O2/c1-3-7-26(8-4-2)31(20-23-13-11-22(19-30)12-14-23)21-24-15-17-25(18-16-24)27-9-5-6-10-28(27)29(32)33;3-2(4,5)1(6)7/h5-6,9-18,26H,3-4,7-8,20-21H2,1-2H3,(H,32,33);(H,6,7)
InChIKeyCPSBQDRGXXXNBX-UHFFFAOYSA-N
MW554.61 g/mol
LogP7.53
Rot. Bonds11

About 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68521484) has the molecular formula C31H33F3N2O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID68521484
Molecular FormulaC31H33F3N2O4
Molecular Weight554.61 g/mol
Exact Mass554.24
IUPAC Name2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)N(Cc1ccc(C#N)cc1)Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N2O2.C2HF3O2/c1-3-7-26(8-4-2)31(20-23-13-11-22(19-30)12-14-23)21-24-15-17-25(18-16-24)27-9-5-6-10-28(27)29(32)33;3-2(4,5)1(6)7/h5-6,9-18,26H,3-4,7-8,20-21H2,1-2H3,(H,32,33);(H,6,7)
InChIKeyCPSBQDRGXXXNBX-UHFFFAOYSA-N
XLogP7.53
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic 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

2-(4-cyanophenyl)benzoic acid
CID 2757952
2-[4-[2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881964
3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid
CID 21058882
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162647867
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
2-(4-octylphenyl)benzoic acid
CID 23035037
2-(4-propoxyphenyl)benzoic acid
CID 62802761
2-[[4-(2-cyanophenyl)phenyl]methyl-propan-2-ylamino]acetamide
CID 18150302
4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid
CID 67659689
4-(2-oxaldehydoylphenyl)benzonitrile
CID 21314406

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 68521484) is 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCC(CCC)N(Cc1ccc(C#N)cc1)Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CPSBQDRGXXXNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2.C2HF3O2/c1-3-7-26(8-4-2)31(20-23-13-11-22(19-30)12-14-23)21-24-15-17-25(18-16-24)27-9-5-6-10-28(27)29(32)33;3-2(4,5)1(6)7/h5-6,9-18,26H,3-4,7-8,20-21H2,1-2H3,(H,32,33);(H,6,7).
What are the key properties of 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 554.61 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68521484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).