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

C19H14F3N3O2 — CID 118307520

IUPAC2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)16-8-9-23-18(25-16)24-15-3-1-2-14(11-15)13-6-4-12(5-7-13)10-17(26)27/h1-9,11H,10H2,(H,26,27)(H,23,24,25)
InChIKeyKMBJEKGUMRDKJY-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.53
Rot. Bonds5

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

2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid (PubChem CID 118307520) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid
PubChem CID118307520
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)16-8-9-23-18(25-16)24-15-3-1-2-14(11-15)13-6-4-12(5-7-13)10-17(26)27/h1-9,11H,10H2,(H,26,27)(H,23,24,25)
InChIKeyKMBJEKGUMRDKJY-UHFFFAOYSA-N
XLogP4.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid (CID 118307520) is 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1.
What is the InChIKey of 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid?
The InChIKey is KMBJEKGUMRDKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c20-19(21,22)16-8-9-23-18(25-16)24-15-3-1-2-14(11-15)13-6-4-12(5-7-13)10-17(26)27/h1-9,11H,10H2,(H,26,27)(H,23,24,25).
What are the key properties of 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid?
2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid has a molecular weight of 373.33 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid is sourced from PubChem (CID 118307520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).