2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

C26H27F2N7O — CID 44608689

IUPAC2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnn(C)n5)cc4)cc3F)CC2)nc1
InChIInChI=1S/C26H27F2N7O/c1-3-17-14-29-26(30-15-17)35-10-8-18(9-11-35)16-36-24-22(27)12-21(13-23(24)28)19-4-6-20(7-5-19)25-31-33-34(2)32-25/h4-7,12-15,18H,3,8-11,16H2,1-2H3
InChIKeyODACNBJQISEPOX-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.47
Rot. Bonds7

About 2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 44608689) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID44608689
Molecular FormulaC26H27F2N7O
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnn(C)n5)cc4)cc3F)CC2)nc1
InChIInChI=1S/C26H27F2N7O/c1-3-17-14-29-26(30-15-17)35-10-8-18(9-11-35)16-36-24-22(27)12-21(13-23(24)28)19-4-6-20(7-5-19)25-31-33-34(2)32-25/h4-7,12-15,18H,3,8-11,16H2,1-2H3
InChIKeyODACNBJQISEPOX-UHFFFAOYSA-N
XLogP4.47
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (CID 44608689) is 2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnn(C)n5)cc4)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is ODACNBJQISEPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O/c1-3-17-14-29-26(30-15-17)35-10-8-18(9-11-35)16-36-24-22(27)12-21(13-23(24)28)19-4-6-20(7-5-19)25-31-33-34(2)32-25/h4-7,12-15,18H,3,8-11,16H2,1-2H3.
What are the key properties of 2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 491.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 44608689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).