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

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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).