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

C21H16F2N6O2 — CID 11464344

IUPAC1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
SMILESCOc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)c(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C21H16F2N6O2/c1-31-17-5-2-12(3-6-17)13-4-7-19(18(8-13)20-26-28-29-27-20)25-21(30)24-16-10-14(22)9-15(23)11-16/h2-11H,1H3,(H2,24,25,30)(H,26,27,28,29)
InChIKeyLBSULNHRAYWAFG-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.46
Rot. Bonds5

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

1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 11464344) has the molecular formula C21H16F2N6O2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID11464344
Molecular FormulaC21H16F2N6O2
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
SMILESCOc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)c(-c3nn[nH]n3)c2)cc1
InChIInChI=1S/C21H16F2N6O2/c1-31-17-5-2-12(3-6-17)13-4-7-19(18(8-13)20-26-28-29-27-20)25-21(30)24-16-10-14(22)9-15(23)11-16/h2-11H,1H3,(H2,24,25,30)(H,26,27,28,29)
InChIKeyLBSULNHRAYWAFG-UHFFFAOYSA-N
XLogP4.46
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea with MolForge

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Related Compounds

N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea
CID 117805608
US9765018, Example 284
CID 121339539
1-(4-Methoxyphenyl)-3-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]urea
CID 137649297
US9765018, Example 31
CID 86764317
US9765018, Example 30
CID 86764418
US9765018, Example 29
CID 117779181
US9765018, Example 289
CID 121339533
US9765018, Example 316
CID 121339561
US9765018, Example 32
CID 138805955
1-[2-heptan-4-yloxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 117779135
1-[2-(2,4-dimethylpentan-3-yloxy)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 117780933
1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea
CID 146309891

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea (CID 11464344) is 1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea is COc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)c(-c3nn[nH]n3)c2)cc1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is LBSULNHRAYWAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O2/c1-31-17-5-2-12(3-6-17)13-4-7-19(18(8-13)20-26-28-29-27-20)25-21(30)24-16-10-14(22)9-15(23)11-16/h2-11H,1H3,(H2,24,25,30)(H,26,27,28,29).
What are the key properties of 1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea?
1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 422.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 11464344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).