propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H28F2N6O4 — CID 59856831

IUPACpropan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2cc(F)c(CCn3cncn3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H28F2N6O4/c1-15(2)34-24(33)31-7-5-18(6-8-31)35-22-16(3)23(29-13-28-22)36-21-11-19(25)17(10-20(21)26)4-9-32-14-27-12-30-32/h10-15,18H,4-9H2,1-3H3
InChIKeyOZJQWYFHVNLWGV-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.08
Rot. Bonds8

About propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59856831) has the molecular formula C24H28F2N6O4 and a molecular weight of 502.52 g/mol. Its IUPAC name is propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59856831
Molecular FormulaC24H28F2N6O4
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Namepropan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2cc(F)c(CCn3cncn3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H28F2N6O4/c1-15(2)34-24(33)31-7-5-18(6-8-31)35-22-16(3)23(29-13-28-22)36-21-11-19(25)17(10-20(21)26)4-9-32-14-27-12-30-32/h10-15,18H,4-9H2,1-3H3
InChIKeyOZJQWYFHVNLWGV-UHFFFAOYSA-N
XLogP4.08
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59856831) is propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2cc(F)c(CCn3cncn3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is OZJQWYFHVNLWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O4/c1-15(2)34-24(33)31-7-5-18(6-8-31)35-22-16(3)23(29-13-28-22)36-21-11-19(25)17(10-20(21)26)4-9-32-14-27-12-30-32/h10-15,18H,4-9H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 502.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59856831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).