2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine

C51H48F6N8O3 — CID 87697636

IUPAC2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine
SMILESCc1cc(OCc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1CCCCn1ccnn1.FC(F)(F)c1ccc(-c2cncc(COc3ccc(CCCCn4ccnn4)cc3)c2)cc1
InChIInChI=1S/C26H25F3N4O2.C25H23F3N4O/c1-19-17-24(13-8-20(19)5-2-3-15-33-16-14-30-32-33)34-18-22-6-4-7-25(31-22)21-9-11-23(12-10-21)35-26(27,28)29;26-25(27,28)23-8-6-21(7-9-23)22-15-20(16-29-17-22)18-33-24-10-4-19(5-11-24)3-1-2-13-32-14-12-30-31-32/h4,6-14,16-17H,2-3,5,15,18H2,1H3;4-12,14-17H,1-3,13,18H2
InChIKeyBWAPJHNVVULFPW-UHFFFAOYSA-N
MW934.99 g/mol
LogP12.11
Rot. Bonds19

About 2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine

2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 87697636) has the molecular formula C51H48F6N8O3 and a molecular weight of 934.99 g/mol. Its IUPAC name is 2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID87697636
Molecular FormulaC51H48F6N8O3
Molecular Weight934.99 g/mol
Exact Mass934.38
IUPAC Name2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine
SMILESCc1cc(OCc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1CCCCn1ccnn1.FC(F)(F)c1ccc(-c2cncc(COc3ccc(CCCCn4ccnn4)cc3)c2)cc1
InChIInChI=1S/C26H25F3N4O2.C25H23F3N4O/c1-19-17-24(13-8-20(19)5-2-3-15-33-16-14-30-32-33)34-18-22-6-4-7-25(31-22)21-9-11-23(12-10-21)35-26(27,28)29;26-25(27,28)23-8-6-21(7-9-23)22-15-20(16-29-17-22)18-33-24-10-4-19(5-11-24)3-1-2-13-32-14-12-30-31-32/h4,6-14,16-17H,2-3,5,15,18H2,1H3;4-12,14-17H,1-3,13,18H2
InChIKeyBWAPJHNVVULFPW-UHFFFAOYSA-N
XLogP12.11
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.99
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine (CID 87697636) is 2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine is Cc1cc(OCc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1CCCCn1ccnn1.FC(F)(F)c1ccc(-c2cncc(COc3ccc(CCCCn4ccnn4)cc3)c2)cc1.
What is the InChIKey of 2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is BWAPJHNVVULFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2.C25H23F3N4O/c1-19-17-24(13-8-20(19)5-2-3-15-33-16-14-30-32-33)34-18-22-6-4-7-25(31-22)21-9-11-23(12-10-21)35-26(27,28)29;26-25(27,28)23-8-6-21(7-9-23)22-15-20(16-29-17-22)18-33-24-10-4-19(5-11-24)3-1-2-13-32-14-12-30-31-32/h4,6-14,16-17H,2-3,5,15,18H2,1H3;4-12,14-17H,1-3,13,18H2.
What are the key properties of 2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine?
2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 934.99 g/mol, XLogP of 12.11, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-6-[4-(trifluoromethoxy)phenyl]pyridine;3-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-5-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 87697636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).