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

C20H14ClF3N8O2 — CID 58917059

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1nnnc1-c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C20H14ClF3N8O2/c1-32-18(29-30-31-32)16-9-17(26-10-25-16)34-13-4-2-3-11(7-13)27-19(33)28-12-5-6-15(21)14(8-12)20(22,23)24/h2-10H,1H3,(H2,27,28,33)
InChIKeyHPVGCIBUGHNLNZ-UHFFFAOYSA-N
MW490.83 g/mol
LogP4.78
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917059) has the molecular formula C20H14ClF3N8O2 and a molecular weight of 490.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917059
Molecular FormulaC20H14ClF3N8O2
Molecular Weight490.83 g/mol
Exact Mass490.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1nnnc1-c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C20H14ClF3N8O2/c1-32-18(29-30-31-32)16-9-17(26-10-25-16)34-13-4-2-3-11(7-13)27-19(33)28-12-5-6-15(21)14(8-12)20(22,23)24/h2-10H,1H3,(H2,27,28,33)
InChIKeyHPVGCIBUGHNLNZ-UHFFFAOYSA-N
XLogP4.78
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.83
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917059) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is Cn1nnnc1-c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is HPVGCIBUGHNLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N8O2/c1-32-18(29-30-31-32)16-9-17(26-10-25-16)34-13-4-2-3-11(7-13)27-19(33)28-12-5-6-15(21)14(8-12)20(22,23)24/h2-10H,1H3,(H2,27,28,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 490.83 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methyltetrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).