1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

C19H12ClF3N8O2 — CID 58917136

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3nn[nH]n3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N8O2/c20-14-5-4-11(7-13(14)19(21,22)23)27-18(32)26-10-2-1-3-12(6-10)33-16-8-15(24-9-25-16)17-28-30-31-29-17/h1-9H,(H2,26,27,32)(H,28,29,30,31)
InChIKeyNOBXGVREUVTCCI-UHFFFAOYSA-N
MW476.81 g/mol
LogP4.77
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917136) has the molecular formula C19H12ClF3N8O2 and a molecular weight of 476.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917136
Molecular FormulaC19H12ClF3N8O2
Molecular Weight476.81 g/mol
Exact Mass476.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3nn[nH]n3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N8O2/c20-14-5-4-11(7-13(14)19(21,22)23)27-18(32)26-10-2-1-3-12(6-10)33-16-8-15(24-9-25-16)17-28-30-31-29-17/h1-9H,(H2,26,27,32)(H,28,29,30,31)
InChIKeyNOBXGVREUVTCCI-UHFFFAOYSA-N
XLogP4.77
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.81
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]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-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917136) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1cccc(Oc2cc(-c3nn[nH]n3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is NOBXGVREUVTCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N8O2/c20-14-5-4-11(7-13(14)19(21,22)23)27-18(32)26-10-2-1-3-12(6-10)33-16-8-15(24-9-25-16)17-28-30-31-29-17/h1-9H,(H2,26,27,32)(H,28,29,30,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 476.81 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(2H-tetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).