1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea

C20H13F3N6O — CID 11315830

IUPAC1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1ccc(-c2ccc(F)cc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C20H13F3N6O/c21-12-3-1-11(2-4-12)17-6-5-15(10-18(17)19-26-28-29-27-19)24-20(30)25-16-8-13(22)7-14(23)9-16/h1-10H,(H2,24,25,30)(H,26,27,28,29)
InChIKeyZBEPFZIQZLVYEZ-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.59
Rot. Bonds4

About 1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea

1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 11315830) has the molecular formula C20H13F3N6O and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID11315830
Molecular FormulaC20H13F3N6O
Molecular Weight410.36 g/mol
Exact Mass410.11
IUPAC Name1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1ccc(-c2ccc(F)cc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C20H13F3N6O/c21-12-3-1-11(2-4-12)17-6-5-15(10-18(17)19-26-28-29-27-19)24-20(30)25-16-8-13(22)7-14(23)9-16/h1-10H,(H2,24,25,30)(H,26,27,28,29)
InChIKeyZBEPFZIQZLVYEZ-UHFFFAOYSA-N
XLogP4.59
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea (CID 11315830) is 1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea is O=C(Nc1cc(F)cc(F)c1)Nc1ccc(-c2ccc(F)cc2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is ZBEPFZIQZLVYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O/c21-12-3-1-11(2-4-12)17-6-5-15(10-18(17)19-26-28-29-27-19)24-20(30)25-16-8-13(22)7-14(23)9-16/h1-10H,(H2,24,25,30)(H,26,27,28,29).
What are the key properties of 1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea?
1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 410.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 11315830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).