1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea

C22H23F6N3O3 — CID 57401670

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCCN1CCOCC1
InChIInChI=1S/C22H23F6N3O3/c1-14-2-3-17(13-19(14)34-9-6-31-4-7-33-8-5-31)29-20(32)30-18-11-15(21(23,24)25)10-16(12-18)22(26,27)28/h2-3,10-13H,4-9H2,1H3,(H2,29,30,32)
InChIKeyQIBGXACVUQPSGX-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.39
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea (PubChem CID 57401670) has the molecular formula C22H23F6N3O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea
PubChem CID57401670
Molecular FormulaC22H23F6N3O3
Molecular Weight491.43 g/mol
Exact Mass491.16
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCCN1CCOCC1
InChIInChI=1S/C22H23F6N3O3/c1-14-2-3-17(13-19(14)34-9-6-31-4-7-33-8-5-31)29-20(32)30-18-11-15(21(23,24)25)10-16(12-18)22(26,27)28/h2-3,10-13H,4-9H2,1H3,(H2,29,30,32)
InChIKeyQIBGXACVUQPSGX-UHFFFAOYSA-N
XLogP5.39
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea (CID 57401670) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea is Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCCN1CCOCC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea?
The InChIKey is QIBGXACVUQPSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O3/c1-14-2-3-17(13-19(14)34-9-6-31-4-7-33-8-5-31)29-20(32)30-18-11-15(21(23,24)25)10-16(12-18)22(26,27)28/h2-3,10-13H,4-9H2,1H3,(H2,29,30,32).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea has a molecular weight of 491.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]urea is sourced from PubChem (CID 57401670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).