1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

C24H17F6N5O2 — CID 89310678

IUPAC1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESCc1nc(-c2cccc(NC(=O)NC(c3ccc(C(F)(F)F)cc3)c3ncccc3C(F)(F)F)c2)no1
InChIInChI=1S/C24H17F6N5O2/c1-13-32-21(35-37-13)15-4-2-5-17(12-15)33-22(36)34-19(14-7-9-16(10-8-14)23(25,26)27)20-18(24(28,29)30)6-3-11-31-20/h2-12,19H,1H3,(H2,33,34,36)
InChIKeyQUMPDOFCNZMLLO-UHFFFAOYSA-N
MW521.42 g/mol
LogP6.39
Rot. Bonds5

About 1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 89310678) has the molecular formula C24H17F6N5O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
PubChem CID89310678
Molecular FormulaC24H17F6N5O2
Molecular Weight521.42 g/mol
Exact Mass521.13
IUPAC Name1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESCc1nc(-c2cccc(NC(=O)NC(c3ccc(C(F)(F)F)cc3)c3ncccc3C(F)(F)F)c2)no1
InChIInChI=1S/C24H17F6N5O2/c1-13-32-21(35-37-13)15-4-2-5-17(12-15)33-22(36)34-19(14-7-9-16(10-8-14)23(25,26)27)20-18(24(28,29)30)6-3-11-31-20/h2-12,19H,1H3,(H2,33,34,36)
InChIKeyQUMPDOFCNZMLLO-UHFFFAOYSA-N
XLogP6.39
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The IUPAC name of 1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 89310678) is 1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is Cc1nc(-c2cccc(NC(=O)NC(c3ccc(C(F)(F)F)cc3)c3ncccc3C(F)(F)F)c2)no1.
What is the InChIKey of 1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The InChIKey is QUMPDOFCNZMLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5O2/c1-13-32-21(35-37-13)15-4-2-5-17(12-15)33-22(36)34-19(14-7-9-16(10-8-14)23(25,26)27)20-18(24(28,29)30)6-3-11-31-20/h2-12,19H,1H3,(H2,33,34,36).
What are the key properties of 1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 521.42 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 89310678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).