1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea

C27H20F3N7O2 — CID 16730195

IUPAC1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)n1
InChIInChI=1S/C27H20F3N7O2/c1-31-25-34-15-33-23(37-25)20-10-5-13-32-24(20)39-22-12-11-21(18-8-2-3-9-19(18)22)36-26(38)35-17-7-4-6-16(14-17)27(28,29)30/h2-15H,1H3,(H2,35,36,38)(H,31,33,34,37)
InChIKeyZHEFHMBTGJWLGQ-UHFFFAOYSA-N
MW531.50 g/mol
LogP6.58
Rot. Bonds6

About 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 16730195) has the molecular formula C27H20F3N7O2 and a molecular weight of 531.50 g/mol. Its IUPAC name is 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID16730195
Molecular FormulaC27H20F3N7O2
Molecular Weight531.50 g/mol
Exact Mass531.16
IUPAC Name1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)n1
InChIInChI=1S/C27H20F3N7O2/c1-31-25-34-15-33-23(37-25)20-10-5-13-32-24(20)39-22-12-11-21(18-8-2-3-9-19(18)22)36-26(38)35-17-7-4-6-16(14-17)27(28,29)30/h2-15H,1H3,(H2,35,36,38)(H,31,33,34,37)
InChIKeyZHEFHMBTGJWLGQ-UHFFFAOYSA-N
XLogP6.58
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 16730195) is 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)n1.
What is the InChIKey of 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZHEFHMBTGJWLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N7O2/c1-31-25-34-15-33-23(37-25)20-10-5-13-32-24(20)39-22-12-11-21(18-8-2-3-9-19(18)22)36-26(38)35-17-7-4-6-16(14-17)27(28,29)30/h2-15H,1H3,(H2,35,36,38)(H,31,33,34,37).
What are the key properties of 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 531.50 g/mol, XLogP of 6.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 16730195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).