ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate

C19H19F3N4O6S — CID 69377486

IUPACethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Oc3ccc(SC(F)(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19F3N4O6S/c1-2-30-18(27)32-13-7-9-25(10-8-13)16-15(26(28)29)17(24-11-23-16)31-12-3-5-14(6-4-12)33-19(20,21)22/h3-6,11,13H,2,7-10H2,1H3
InChIKeyGCZXODUJTJDPGZ-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.93
Rot. Bonds7

About ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate

ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate (PubChem CID 69377486) has the molecular formula C19H19F3N4O6S and a molecular weight of 488.44 g/mol. Its IUPAC name is ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
PubChem CID69377486
Molecular FormulaC19H19F3N4O6S
Molecular Weight488.44 g/mol
Exact Mass488.10
IUPAC Nameethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Oc3ccc(SC(F)(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19F3N4O6S/c1-2-30-18(27)32-13-7-9-25(10-8-13)16-15(26(28)29)17(24-11-23-16)31-12-3-5-14(6-4-12)33-19(20,21)22/h3-6,11,13H,2,7-10H2,1H3
InChIKeyGCZXODUJTJDPGZ-UHFFFAOYSA-N
XLogP4.93
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate?
The IUPAC name of ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate (CID 69377486) is ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate.
What is the SMILES notation for ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate?
The canonical SMILES for ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate is CCOC(=O)OC1CCN(c2ncnc(Oc3ccc(SC(F)(F)F)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate?
The InChIKey is GCZXODUJTJDPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O6S/c1-2-30-18(27)32-13-7-9-25(10-8-13)16-15(26(28)29)17(24-11-23-16)31-12-3-5-14(6-4-12)33-19(20,21)22/h3-6,11,13H,2,7-10H2,1H3.
What are the key properties of ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate?
ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate has a molecular weight of 488.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate is sourced from PubChem (CID 69377486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).