1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid

C23H18F4N4O4 — CID 25204153

IUPAC1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2cnc(OCC3(C(=O)O)CC3)nc2)cc1)Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H18F4N4O4/c24-15-3-6-18(17(9-15)23(25,26)27)31-20(34)30-16-4-1-13(2-5-16)14-10-28-21(29-11-14)35-12-22(7-8-22)19(32)33/h1-6,9-11H,7-8,12H2,(H,32,33)(H2,30,31,34)
InChIKeyHMUDYARXJXPLJS-UHFFFAOYSA-N
MW490.41 g/mol
LogP5.19
Rot. Bonds7

About 1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid

1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 25204153) has the molecular formula C23H18F4N4O4 and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID25204153
Molecular FormulaC23H18F4N4O4
Molecular Weight490.41 g/mol
Exact Mass490.13
IUPAC Name1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2cnc(OCC3(C(=O)O)CC3)nc2)cc1)Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H18F4N4O4/c24-15-3-6-18(17(9-15)23(25,26)27)31-20(34)30-16-4-1-13(2-5-16)14-10-28-21(29-11-14)35-12-22(7-8-22)19(32)33/h1-6,9-11H,7-8,12H2,(H,32,33)(H2,30,31,34)
InChIKeyHMUDYARXJXPLJS-UHFFFAOYSA-N
XLogP5.19
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid (CID 25204153) is 1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid is O=C(Nc1ccc(-c2cnc(OCC3(C(=O)O)CC3)nc2)cc1)Nc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is HMUDYARXJXPLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4/c24-15-3-6-18(17(9-15)23(25,26)27)31-20(34)30-16-4-1-13(2-5-16)14-10-28-21(29-11-14)35-12-22(7-8-22)19(32)33/h1-6,9-11H,7-8,12H2,(H,32,33)(H2,30,31,34).
What are the key properties of 1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 490.41 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 25204153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).