1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea

C22H23FN4O3 — CID 46388024

IUPAC1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1ccc(Cc2nnc(-c3cc(NC(=O)NCC4CCCO4)ccc3F)o2)cc1
InChIInChI=1S/C22H23FN4O3/c1-14-4-6-15(7-5-14)11-20-26-27-21(30-20)18-12-16(8-9-19(18)23)25-22(28)24-13-17-3-2-10-29-17/h4-9,12,17H,2-3,10-11,13H2,1H3,(H2,24,25,28)
InChIKeyIITVMQGBWLJFNZ-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.08
Rot. Bonds6

About 1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea

1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 46388024) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID46388024
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1ccc(Cc2nnc(-c3cc(NC(=O)NCC4CCCO4)ccc3F)o2)cc1
InChIInChI=1S/C22H23FN4O3/c1-14-4-6-15(7-5-14)11-20-26-27-21(30-20)18-12-16(8-9-19(18)23)25-22(28)24-13-17-3-2-10-29-17/h4-9,12,17H,2-3,10-11,13H2,1H3,(H2,24,25,28)
InChIKeyIITVMQGBWLJFNZ-UHFFFAOYSA-N
XLogP4.08
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea (CID 46388024) is 1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea is Cc1ccc(Cc2nnc(-c3cc(NC(=O)NCC4CCCO4)ccc3F)o2)cc1.
What is the InChIKey of 1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is IITVMQGBWLJFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-14-4-6-15(7-5-14)11-20-26-27-21(30-20)18-12-16(8-9-19(18)23)25-22(28)24-13-17-3-2-10-29-17/h4-9,12,17H,2-3,10-11,13H2,1H3,(H2,24,25,28).
What are the key properties of 1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea?
1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 410.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 46388024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).