3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid

C26H19ClF3N3O2 — CID 122525133

IUPAC3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc(Cl)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C26H19ClF3N3O2/c27-21-8-7-18(9-16-3-1-5-19(10-16)25(34)35)22(12-21)23-13-24(33-15-32-23)31-14-17-4-2-6-20(11-17)26(28,29)30/h1-8,10-13,15H,9,14H2,(H,34,35)(H,31,32,33)
InChIKeyQXAIXWFJEGITHP-UHFFFAOYSA-N
MW497.90 g/mol
LogP6.72
Rot. Bonds7

About 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid

3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid (PubChem CID 122525133) has the molecular formula C26H19ClF3N3O2 and a molecular weight of 497.90 g/mol. Its IUPAC name is 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid
PubChem CID122525133
Molecular FormulaC26H19ClF3N3O2
Molecular Weight497.90 g/mol
Exact Mass497.11
IUPAC Name3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc(Cl)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C26H19ClF3N3O2/c27-21-8-7-18(9-16-3-1-5-19(10-16)25(34)35)22(12-21)23-13-24(33-15-32-23)31-14-17-4-2-6-20(11-17)26(28,29)30/h1-8,10-13,15H,9,14H2,(H,34,35)(H,31,32,33)
InChIKeyQXAIXWFJEGITHP-UHFFFAOYSA-N
XLogP6.72
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.90
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778302
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 126561129
3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid
CID 66320083
6-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 122282471
4-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxylic acid
CID 150084346
N-[(4-chloro-2-fluorophenyl)methyl]-6-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
CID 90314766
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzoic acid
CID 66328048
3-[[4-chloro-2-[6-[[4-methyl-2-(3,3,3-trifluoro-2-methylprop-1-enyl)penta-2,4-dienyl]amino]pyrimidin-4-yl]phenyl]carbamoyl]benzoic acid
CID 123652720
2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate
CID 154514583
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid (CID 122525133) is 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid is O=C(O)c1cccc(Cc2ccc(Cl)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1.
What is the InChIKey of 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid?
The InChIKey is QXAIXWFJEGITHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O2/c27-21-8-7-18(9-16-3-1-5-19(10-16)25(34)35)22(12-21)23-13-24(33-15-32-23)31-14-17-4-2-6-20(11-17)26(28,29)30/h1-8,10-13,15H,9,14H2,(H,34,35)(H,31,32,33).
What are the key properties of 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid?
3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid has a molecular weight of 497.90 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 122525133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).