N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide

C24H18ClF3N6O2 — CID 66971146

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
SMILESCNc1ncnc(-c2cccnc2Oc2cccc(C(=O)NCc3cc(C(F)(F)F)ccc3Cl)c2)n1
InChIInChI=1S/C24H18ClF3N6O2/c1-29-23-33-13-32-20(34-23)18-6-3-9-30-22(18)36-17-5-2-4-14(11-17)21(35)31-12-15-10-16(24(26,27)28)7-8-19(15)25/h2-11,13H,12H2,1H3,(H,31,35)(H,29,32,33,34)
InChIKeySDHXACSCEGMSIY-UHFFFAOYSA-N
MW514.90 g/mol
LogP5.37
Rot. Bonds7

About N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide (PubChem CID 66971146) has the molecular formula C24H18ClF3N6O2 and a molecular weight of 514.90 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
PubChem CID66971146
Molecular FormulaC24H18ClF3N6O2
Molecular Weight514.90 g/mol
Exact Mass514.11
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
SMILESCNc1ncnc(-c2cccnc2Oc2cccc(C(=O)NCc3cc(C(F)(F)F)ccc3Cl)c2)n1
InChIInChI=1S/C24H18ClF3N6O2/c1-29-23-33-13-32-20(34-23)18-6-3-9-30-22(18)36-17-5-2-4-14(11-17)21(35)31-12-15-10-16(24(26,27)28)7-8-19(15)25/h2-11,13H,12H2,1H3,(H,31,35)(H,29,32,33,34)
InChIKeySDHXACSCEGMSIY-UHFFFAOYSA-N
XLogP5.37
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide (CID 66971146) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide is CNc1ncnc(-c2cccnc2Oc2cccc(C(=O)NCc3cc(C(F)(F)F)ccc3Cl)c2)n1.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?
The InChIKey is SDHXACSCEGMSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O2/c1-29-23-33-13-32-20(34-23)18-6-3-9-30-22(18)36-17-5-2-4-14(11-17)21(35)31-12-15-10-16(24(26,27)28)7-8-19(15)25/h2-11,13H,12H2,1H3,(H,31,35)(H,29,32,33,34).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide has a molecular weight of 514.90 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 66971146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).