2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione

C27H25ClF2N4O4 — CID 166661834

IUPAC2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCCCCc1cc(-n2nc(C(F)F)c(=O)[nH]c2=O)cc(Cl)c1Oc1cc(C)c(OCc2ccccc2)cn1
InChIInChI=1S/C27H25ClF2N4O4/c1-3-4-10-18-12-19(34-27(36)32-26(35)23(33-34)25(29)30)13-20(28)24(18)38-22-11-16(2)21(14-31-22)37-15-17-8-6-5-7-9-17/h5-9,11-14,25H,3-4,10,15H2,1-2H3,(H,32,35,36)
InChIKeyBCRLFWMBOZQMNS-UHFFFAOYSA-N
MW542.97 g/mol
LogP5.93
Rot. Bonds10

About 2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione

2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 166661834) has the molecular formula C27H25ClF2N4O4 and a molecular weight of 542.97 g/mol. Its IUPAC name is 2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID166661834
Molecular FormulaC27H25ClF2N4O4
Molecular Weight542.97 g/mol
Exact Mass542.15
IUPAC Name2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCCCCc1cc(-n2nc(C(F)F)c(=O)[nH]c2=O)cc(Cl)c1Oc1cc(C)c(OCc2ccccc2)cn1
InChIInChI=1S/C27H25ClF2N4O4/c1-3-4-10-18-12-19(34-27(36)32-26(35)23(33-34)25(29)30)13-20(28)24(18)38-22-11-16(2)21(14-31-22)37-15-17-8-6-5-7-9-17/h5-9,11-14,25H,3-4,10,15H2,1-2H3,(H,32,35,36)
InChIKeyBCRLFWMBOZQMNS-UHFFFAOYSA-N
XLogP5.93
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.97
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (CID 166661834) is 2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is CCCCc1cc(-n2nc(C(F)F)c(=O)[nH]c2=O)cc(Cl)c1Oc1cc(C)c(OCc2ccccc2)cn1.
What is the InChIKey of 2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is BCRLFWMBOZQMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O4/c1-3-4-10-18-12-19(34-27(36)32-26(35)23(33-34)25(29)30)13-20(28)24(18)38-22-11-16(2)21(14-31-22)37-15-17-8-6-5-7-9-17/h5-9,11-14,25H,3-4,10,15H2,1-2H3,(H,32,35,36).
What are the key properties of 2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 542.97 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 166661834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).