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

C28H30F2N6O — CID 12071566

IUPAC3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H30F2N6O/c1-2-3-4-5-8-17-36(28(37)31-26-16-15-22(29)18-25(26)30)19-20-11-13-21(14-12-20)23-9-6-7-10-24(23)27-32-34-35-33-27/h6-7,9-16,18H,2-5,8,17,19H2,1H3,(H,31,37)(H,32,33,34,35)
InChIKeyGNMLOUUPBCHQDS-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.82
Rot. Bonds11

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

3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea (PubChem CID 12071566) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
PubChem CID12071566
Molecular FormulaC28H30F2N6O
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H30F2N6O/c1-2-3-4-5-8-17-36(28(37)31-26-16-15-22(29)18-25(26)30)19-20-11-13-21(14-12-20)23-9-6-7-10-24(23)27-32-34-35-33-27/h6-7,9-16,18H,2-5,8,17,19H2,1H3,(H,31,37)(H,32,33,34,35)
InChIKeyGNMLOUUPBCHQDS-UHFFFAOYSA-N
XLogP6.82
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea (CID 12071566) is 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea is CCCCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
The InChIKey is GNMLOUUPBCHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O/c1-2-3-4-5-8-17-36(28(37)31-26-16-15-22(29)18-25(26)30)19-20-11-13-21(14-12-20)23-9-6-7-10-24(23)27-32-34-35-33-27/h6-7,9-16,18H,2-5,8,17,19H2,1H3,(H,31,37)(H,32,33,34,35).
What are the key properties of 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea?
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea has a molecular weight of 504.59 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-heptyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 12071566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).