1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea

C23H25FIN9O2 — CID 147734016

IUPAC1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCN(CCCCNC(=O)Nc1cc(-c2nnc(I)o2)cc(-c2nnnn2C)c1)Cc1ccc(F)cc1
InChIInChI=1S/C23H25FIN9O2/c1-33(14-15-5-7-18(24)8-6-15)10-4-3-9-26-23(35)27-19-12-16(20-28-31-32-34(20)2)11-17(13-19)21-29-30-22(25)36-21/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H2,26,27,35)
InChIKeyGYZLQRLIGDLBJM-UHFFFAOYSA-N
MW605.42 g/mol
LogP3.70
Rot. Bonds10

About 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea

1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 147734016) has the molecular formula C23H25FIN9O2 and a molecular weight of 605.42 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID147734016
Molecular FormulaC23H25FIN9O2
Molecular Weight605.42 g/mol
Exact Mass605.12
IUPAC Name1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCN(CCCCNC(=O)Nc1cc(-c2nnc(I)o2)cc(-c2nnnn2C)c1)Cc1ccc(F)cc1
InChIInChI=1S/C23H25FIN9O2/c1-33(14-15-5-7-18(24)8-6-15)10-4-3-9-26-23(35)27-19-12-16(20-28-31-32-34(20)2)11-17(13-19)21-29-30-22(25)36-21/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H2,26,27,35)
InChIKeyGYZLQRLIGDLBJM-UHFFFAOYSA-N
XLogP3.70
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea (CID 147734016) is 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea is CN(CCCCNC(=O)Nc1cc(-c2nnc(I)o2)cc(-c2nnnn2C)c1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is GYZLQRLIGDLBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FIN9O2/c1-33(14-15-5-7-18(24)8-6-15)10-4-3-9-26-23(35)27-19-12-16(20-28-31-32-34(20)2)11-17(13-19)21-29-30-22(25)36-21/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H2,26,27,35).
What are the key properties of 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea?
1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 605.42 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl-methylamino]butyl]-3-[3-(5-iodo-1,3,4-oxadiazol-2-yl)-5-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 147734016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).