2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid

C24H22F3N3O2 — CID 19744190

IUPAC2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CNc2nc(C(F)(F)F)nc3c2CCCCC3)cc1
InChIInChI=1S/C24H22F3N3O2/c25-24(26,27)23-29-20-9-3-1-2-8-19(20)21(30-23)28-14-15-10-12-16(13-11-15)17-6-4-5-7-18(17)22(31)32/h4-7,10-13H,1-3,8-9,14H2,(H,31,32)(H,28,29,30)
InChIKeyIXYIJPBATZASRZ-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.74
Rot. Bonds5

About 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid

2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid (PubChem CID 19744190) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid
PubChem CID19744190
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CNc2nc(C(F)(F)F)nc3c2CCCCC3)cc1
InChIInChI=1S/C24H22F3N3O2/c25-24(26,27)23-29-20-9-3-1-2-8-19(20)21(30-23)28-14-15-10-12-16(13-11-15)17-6-4-5-7-18(17)22(31)32/h4-7,10-13H,1-3,8-9,14H2,(H,31,32)(H,28,29,30)
InChIKeyIXYIJPBATZASRZ-UHFFFAOYSA-N
XLogP5.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid (CID 19744190) is 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CNc2nc(C(F)(F)F)nc3c2CCCCC3)cc1.
What is the InChIKey of 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid?
The InChIKey is IXYIJPBATZASRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c25-24(26,27)23-29-20-9-3-1-2-8-19(20)21(30-23)28-14-15-10-12-16(13-11-15)17-6-4-5-7-18(17)22(31)32/h4-7,10-13H,1-3,8-9,14H2,(H,31,32)(H,28,29,30).
What are the key properties of 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid?
2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid has a molecular weight of 441.45 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19744190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).