propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H29F2N3O6S — CID 59856776

IUPACpropan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(CCS(C)(=O)=O)c(F)c2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C23H29F2N3O6S/c1-14(2)32-23(29)28-10-7-17(8-11-28)33-21-15(3)22(27-13-26-21)34-18-6-5-16(19(24)20(18)25)9-12-35(4,30)31/h5-6,13-14,17H,7-12H2,1-4H3
InChIKeyBMQSCHGXCKJSKE-UHFFFAOYSA-N
MW513.56 g/mol
LogP3.83
Rot. Bonds8

About propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59856776) has the molecular formula C23H29F2N3O6S and a molecular weight of 513.56 g/mol. Its IUPAC name is propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59856776
Molecular FormulaC23H29F2N3O6S
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC Namepropan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(CCS(C)(=O)=O)c(F)c2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C23H29F2N3O6S/c1-14(2)32-23(29)28-10-7-17(8-11-28)33-21-15(3)22(27-13-26-21)34-18-6-5-16(19(24)20(18)25)9-12-35(4,30)31/h5-6,13-14,17H,7-12H2,1-4H3
InChIKeyBMQSCHGXCKJSKE-UHFFFAOYSA-N
XLogP3.83
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59856776) is propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2ccc(CCS(C)(=O)=O)c(F)c2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is BMQSCHGXCKJSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O6S/c1-14(2)32-23(29)28-10-7-17(8-11-28)33-21-15(3)22(27-13-26-21)34-18-6-5-16(19(24)20(18)25)9-12-35(4,30)31/h5-6,13-14,17H,7-12H2,1-4H3.
What are the key properties of propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 513.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59856776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).