tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate

C20H30F3N5O5S — CID 164609814

IUPACtert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(c2cc(OCC3CN(S(C)(=O)=O)C3)ncn2)C(F)(F)F)CC1
InChIInChI=1S/C20H30F3N5O5S/c1-19(2,3)33-18(29)26-7-5-15(6-8-26)28(20(21,22)23)16-9-17(25-13-24-16)32-12-14-10-27(11-14)34(4,30)31/h9,13-15H,5-8,10-12H2,1-4H3
InChIKeyIZDPDUJOLKDUOB-UHFFFAOYSA-N
MW509.55 g/mol
LogP2.47
Rot. Bonds6

About tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate (PubChem CID 164609814) has the molecular formula C20H30F3N5O5S and a molecular weight of 509.55 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate
PubChem CID164609814
Molecular FormulaC20H30F3N5O5S
Molecular Weight509.55 g/mol
Exact Mass509.19
IUPAC Nametert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(c2cc(OCC3CN(S(C)(=O)=O)C3)ncn2)C(F)(F)F)CC1
InChIInChI=1S/C20H30F3N5O5S/c1-19(2,3)33-18(29)26-7-5-15(6-8-26)28(20(21,22)23)16-9-17(25-13-24-16)32-12-14-10-27(11-14)34(4,30)31/h9,13-15H,5-8,10-12H2,1-4H3
InChIKeyIZDPDUJOLKDUOB-UHFFFAOYSA-N
XLogP2.47
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate (CID 164609814) is tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(c2cc(OCC3CN(S(C)(=O)=O)C3)ncn2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
The InChIKey is IZDPDUJOLKDUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O5S/c1-19(2,3)33-18(29)26-7-5-15(6-8-26)28(20(21,22)23)16-9-17(25-13-24-16)32-12-14-10-27(11-14)34(4,30)31/h9,13-15H,5-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate has a molecular weight of 509.55 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 164609814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).