1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea

C23H23F7N4O4 — CID 167181007

IUPAC1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea
SMILESCC1NCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2F)C(Oc2ccccc2C2(C(F)(F)F)CCO2)N1
InChIInChI=1S/C23H23F7N4O4/c1-12-31-11-17(34-20(35)33-16-7-6-13(10-15(16)24)38-23(28,29)30)19(32-12)37-18-5-3-2-4-14(18)21(8-9-36-21)22(25,26)27/h2-7,10,12,17,19,31-32H,8-9,11H2,1H3,(H2,33,34,35)
InChIKeyZWBMXZLRCHUWKW-UHFFFAOYSA-N
MW552.45 g/mol
LogP4.34
Rot. Bonds6

About 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea

1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea (PubChem CID 167181007) has the molecular formula C23H23F7N4O4 and a molecular weight of 552.45 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea
PubChem CID167181007
Molecular FormulaC23H23F7N4O4
Molecular Weight552.45 g/mol
Exact Mass552.16
IUPAC Name1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea
SMILESCC1NCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2F)C(Oc2ccccc2C2(C(F)(F)F)CCO2)N1
InChIInChI=1S/C23H23F7N4O4/c1-12-31-11-17(34-20(35)33-16-7-6-13(10-15(16)24)38-23(28,29)30)19(32-12)37-18-5-3-2-4-14(18)21(8-9-36-21)22(25,26)27/h2-7,10,12,17,19,31-32H,8-9,11H2,1H3,(H2,33,34,35)
InChIKeyZWBMXZLRCHUWKW-UHFFFAOYSA-N
XLogP4.34
TPSA92.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.45
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea (CID 167181007) is 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea is CC1NCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2F)C(Oc2ccccc2C2(C(F)(F)F)CCO2)N1.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea?
The InChIKey is ZWBMXZLRCHUWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N4O4/c1-12-31-11-17(34-20(35)33-16-7-6-13(10-15(16)24)38-23(28,29)30)19(32-12)37-18-5-3-2-4-14(18)21(8-9-36-21)22(25,26)27/h2-7,10,12,17,19,31-32H,8-9,11H2,1H3,(H2,33,34,35).
What are the key properties of 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea?
1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea has a molecular weight of 552.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea is sourced from PubChem (CID 167181007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).