5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine

C27H20F7N3O2 — CID 89280322

IUPAC5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine
SMILESCCCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)nc2)nc1
InChIInChI=1S/C27H20F7N3O2/c1-2-3-4-16-13-36-25(37-14-16)17-5-10-23(35-15-17)27(33,34)38-19-8-6-18(7-9-19)26(31,32)39-20-11-21(28)24(30)22(29)12-20/h5-15H,2-4H2,1H3
InChIKeyZDLRCEKXVIQDED-UHFFFAOYSA-N
MW551.46 g/mol
LogP7.56
Rot. Bonds10

About 5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine

5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine (PubChem CID 89280322) has the molecular formula C27H20F7N3O2 and a molecular weight of 551.46 g/mol. Its IUPAC name is 5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine
PubChem CID89280322
Molecular FormulaC27H20F7N3O2
Molecular Weight551.46 g/mol
Exact Mass551.14
IUPAC Name5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine
SMILESCCCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)nc2)nc1
InChIInChI=1S/C27H20F7N3O2/c1-2-3-4-16-13-36-25(37-14-16)17-5-10-23(35-15-17)27(33,34)38-19-8-6-18(7-9-19)26(31,32)39-20-11-21(28)24(30)22(29)12-20/h5-15H,2-4H2,1H3
InChIKeyZDLRCEKXVIQDED-UHFFFAOYSA-N
XLogP7.56
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine?
The IUPAC name of 5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine (CID 89280322) is 5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine is CCCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)nc2)nc1.
What is the InChIKey of 5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine?
The InChIKey is ZDLRCEKXVIQDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F7N3O2/c1-2-3-4-16-13-36-25(37-14-16)17-5-10-23(35-15-17)27(33,34)38-19-8-6-18(7-9-19)26(31,32)39-20-11-21(28)24(30)22(29)12-20/h5-15H,2-4H2,1H3.
What are the key properties of 5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine?
5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine has a molecular weight of 551.46 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[6-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenoxy]-difluoromethyl]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 89280322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).