2-[4-[[2,6-difluoro-4-[4-(1-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

C52H54F4N14O2 — CID 87314080

IUPAC2-[4-[[2,6-difluoro-4-[4-(1-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
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnn(C)n5)cc4)cc3F)CC2)nc1.CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnnn5C)cc4)cc3F)CC2)nc1
InChIInChI=1S/2C26H27F2N7O/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)25-31-32-33-34(25)2;1-3-17-14-29-26(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/h2*4-7,12-15,18H,3,8-11,16H2,1-2H3
InChIKeyIIXVQNOPPXGZOY-UHFFFAOYSA-N
MW983.09 g/mol
LogP8.94
Rot. Bonds14

About 2-[4-[[2,6-difluoro-4-[4-(1-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

2-[4-[[2,6-difluoro-4-[4-(1-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 87314080) has the molecular formula C52H54F4N14O2 and a molecular weight of 983.09 g/mol. Its IUPAC name is 2-[4-[[2,6-difluoro-4-[4-(1-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.

Molecular Properties

Compound Name2-[4-[[2,6-difluoro-4-[4-(1-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 CID87314080
Molecular FormulaC52H54F4N14O2
Molecular Weight983.09 g/mol
Exact Mass982.45
IUPAC Name2-[4-[[2,6-difluoro-4-[4-(1-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
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnn(C)n5)cc4)cc3F)CC2)nc1.CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnnn5C)cc4)cc3F)CC2)nc1
InChIInChI=1S/2C26H27F2N7O/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)25-31-32-33-34(25)2;1-3-17-14-29-26(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/h2*4-7,12-15,18H,3,8-11,16H2,1-2H3
InChIKeyIIXVQNOPPXGZOY-UHFFFAOYSA-N
XLogP8.94
TPSA163.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.09
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[[2,6-difluoro-4-[4-(1-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-difluoro-4-[4-(1-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?
The IUPAC name of 2-[4-[[2,6-difluoro-4-[4-(1-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 (CID 87314080) is 2-[4-[[2,6-difluoro-4-[4-(1-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.
What is the SMILES notation for 2-[4-[[2,6-difluoro-4-[4-(1-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?
The canonical SMILES for 2-[4-[[2,6-difluoro-4-[4-(1-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 is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnn(C)n5)cc4)cc3F)CC2)nc1.CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(-c5nnnn5C)cc4)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[[2,6-difluoro-4-[4-(1-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?
The InChIKey is IIXVQNOPPXGZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H27F2N7O/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)25-31-32-33-34(25)2;1-3-17-14-29-26(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/h2*4-7,12-15,18H,3,8-11,16H2,1-2H3.
What are the key properties of 2-[4-[[2,6-difluoro-4-[4-(1-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?
2-[4-[[2,6-difluoro-4-[4-(1-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 983.09 g/mol, XLogP of 8.94, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-difluoro-4-[4-(1-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 is sourced from PubChem (CID 87314080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).