1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea

C28H29F3N6O2 — CID 86764317

IUPAC1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea
SMILESCCCOc1c(CCCC(F)(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H29F3N6O2/c1-3-15-39-25-19(7-6-14-28(29,30)31)16-20(22-8-4-5-9-23(22)26-34-36-37-35-26)17-24(25)33-27(38)32-21-12-10-18(2)11-13-21/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H2,32,33,38)(H,34,35,36,37)
InChIKeyUANQLBPEIQDJCQ-UHFFFAOYSA-N
MW538.57 g/mol
LogP7.16
Rot. Bonds10

About 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea

1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea (PubChem CID 86764317) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea
PubChem CID86764317
Molecular FormulaC28H29F3N6O2
Molecular Weight538.57 g/mol
Exact Mass538.23
IUPAC Name1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea
SMILESCCCOc1c(CCCC(F)(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H29F3N6O2/c1-3-15-39-25-19(7-6-14-28(29,30)31)16-20(22-8-4-5-9-23(22)26-34-36-37-35-26)17-24(25)33-27(38)32-21-12-10-18(2)11-13-21/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H2,32,33,38)(H,34,35,36,37)
InChIKeyUANQLBPEIQDJCQ-UHFFFAOYSA-N
XLogP7.16
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]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 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea (CID 86764317) is 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea is CCCOc1c(CCCC(F)(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea?
The InChIKey is UANQLBPEIQDJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-3-15-39-25-19(7-6-14-28(29,30)31)16-20(22-8-4-5-9-23(22)26-34-36-37-35-26)17-24(25)33-27(38)32-21-12-10-18(2)11-13-21/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H2,32,33,38)(H,34,35,36,37).
What are the key properties of 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea?
1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea has a molecular weight of 538.57 g/mol, XLogP of 7.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]urea is sourced from PubChem (CID 86764317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).