3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

C32H34ClFN4O3 — CID 58938069

IUPAC3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCc1onc(-c2c(F)cccc2Cl)c1NC(=O)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C32H34ClFN4O3/c1-23-30(31(36-41-23)29-27(33)13-8-14-28(29)34)35-32(39)38(18-17-37-19-21-40-22-20-37)16-15-26(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,26H,15-22H2,1H3,(H,35,39)
InChIKeyJJDYMESLOSNXPK-UHFFFAOYSA-N
MW577.10 g/mol
LogP6.83
Rot. Bonds10

About 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 58938069) has the molecular formula C32H34ClFN4O3 and a molecular weight of 577.10 g/mol. Its IUPAC name is 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID58938069
Molecular FormulaC32H34ClFN4O3
Molecular Weight577.10 g/mol
Exact Mass576.23
IUPAC Name3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCc1onc(-c2c(F)cccc2Cl)c1NC(=O)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C32H34ClFN4O3/c1-23-30(31(36-41-23)29-27(33)13-8-14-28(29)34)35-32(39)38(18-17-37-19-21-40-22-20-37)16-15-26(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,26H,15-22H2,1H3,(H,35,39)
InChIKeyJJDYMESLOSNXPK-UHFFFAOYSA-N
XLogP6.83
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.10
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 58938069) is 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is Cc1onc(-c2c(F)cccc2Cl)c1NC(=O)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.
What is the InChIKey of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is JJDYMESLOSNXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O3/c1-23-30(31(36-41-23)29-27(33)13-8-14-28(29)34)35-32(39)38(18-17-37-19-21-40-22-20-37)16-15-26(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,26H,15-22H2,1H3,(H,35,39).
What are the key properties of 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 577.10 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 58938069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).