2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid

C26H20F3N5O4 — CID 164626783

IUPAC2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ncn2)c1
InChIInChI=1S/C26H20F3N5O4/c27-26(28,29)17-4-2-6-20(13-17)34-25(37)33-18-7-9-21(10-8-18)38-23-14-22(30-15-31-23)32-19-5-1-3-16(11-19)12-24(35)36/h1-11,13-15H,12H2,(H,35,36)(H,30,31,32)(H2,33,34,37)
InChIKeyGCTNXTNPSNLYBZ-UHFFFAOYSA-N
MW523.47 g/mol
LogP6.30
Rot. Bonds8

About 2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 164626783) has the molecular formula C26H20F3N5O4 and a molecular weight of 523.47 g/mol. Its IUPAC name is 2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID164626783
Molecular FormulaC26H20F3N5O4
Molecular Weight523.47 g/mol
Exact Mass523.15
IUPAC Name2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ncn2)c1
InChIInChI=1S/C26H20F3N5O4/c27-26(28,29)17-4-2-6-20(13-17)34-25(37)33-18-7-9-21(10-8-18)38-23-14-22(30-15-31-23)32-19-5-1-3-16(11-19)12-24(35)36/h1-11,13-15H,12H2,(H,35,36)(H,30,31,32)(H2,33,34,37)
InChIKeyGCTNXTNPSNLYBZ-UHFFFAOYSA-N
XLogP6.30
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 164626783) is 2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ncn2)c1.
What is the InChIKey of 2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is GCTNXTNPSNLYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O4/c27-26(28,29)17-4-2-6-20(13-17)34-25(37)33-18-7-9-21(10-8-18)38-23-14-22(30-15-31-23)32-19-5-1-3-16(11-19)12-24(35)36/h1-11,13-15H,12H2,(H,35,36)(H,30,31,32)(H2,33,34,37).
What are the key properties of 2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 523.47 g/mol, XLogP of 6.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 164626783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).