2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid

C19H18F3N3O4 — CID 67241304

IUPAC2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid
SMILESO=C(Nc1ccc(C2CN(C(=O)O)CCO2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)13-3-7-15(8-4-13)24-17(26)23-14-5-1-12(2-6-14)16-11-25(18(27)28)9-10-29-16/h1-8,16H,9-11H2,(H,27,28)(H2,23,24,26)
InChIKeyPJILFFHOFWVLDT-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.40
Rot. Bonds3

About 2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid

2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid (PubChem CID 67241304) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid
PubChem CID67241304
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid
SMILESO=C(Nc1ccc(C2CN(C(=O)O)CCO2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)13-3-7-15(8-4-13)24-17(26)23-14-5-1-12(2-6-14)16-11-25(18(27)28)9-10-29-16/h1-8,16H,9-11H2,(H,27,28)(H2,23,24,26)
InChIKeyPJILFFHOFWVLDT-UHFFFAOYSA-N
XLogP4.40
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid (CID 67241304) is 2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid is O=C(Nc1ccc(C2CN(C(=O)O)CCO2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid?
The InChIKey is PJILFFHOFWVLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c20-19(21,22)13-3-7-15(8-4-13)24-17(26)23-14-5-1-12(2-6-14)16-11-25(18(27)28)9-10-29-16/h1-8,16H,9-11H2,(H,27,28)(H2,23,24,26).
What are the key properties of 2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid?
2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid has a molecular weight of 409.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 67241304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).