3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid

C20H16F3N3O2 — CID 118307508

IUPAC3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)17-9-10-24-19(26-17)25-16-6-2-5-15(12-16)14-4-1-3-13(11-14)7-8-18(27)28/h1-6,9-12H,7-8H2,(H,27,28)(H,24,25,26)
InChIKeyYBFQMKZQEYYXSK-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.92
Rot. Bonds6

About 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid

3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid (PubChem CID 118307508) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
PubChem CID118307508
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)17-9-10-24-19(26-17)25-16-6-2-5-15(12-16)14-4-1-3-13(11-14)7-8-18(27)28/h1-6,9-12H,7-8H2,(H,27,28)(H,24,25,26)
InChIKeyYBFQMKZQEYYXSK-UHFFFAOYSA-N
XLogP4.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 16222207
N-(4-methylpyrimidin-2-yl)-3,3-diphenylpropanamide
CID 839083
8-{3-[1-(tert-butylamino)-2-cyano-(Z)-1-iminomethylamino]phenyl}-8-(3-pyridyl)-(E)-7-octenoic acid
CID 10670440
6-{3-[1-benzylamino-2-cyano-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10717914
2-(2-(Bis(4-fluorophenyl)amino)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 46880246
2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
4-[1-[5-[4-Methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70984661
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid
CID 71003400
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
1-[4-(2,4-Diaminopyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44525684
N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid
CID 44527893
3-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)pyrimidin-5-yl)propanoic acid
CID 46880941

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid (CID 118307508) is 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid is O=C(O)CCc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
The InChIKey is YBFQMKZQEYYXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c21-20(22,23)17-9-10-24-19(26-17)25-16-6-2-5-15(12-16)14-4-1-3-13(11-14)7-8-18(27)28/h1-6,9-12H,7-8H2,(H,27,28)(H,24,25,26).
What are the key properties of 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid has a molecular weight of 387.36 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 118307508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).