6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone

C18H17F3N4O3 — CID 152512357

IUPAC6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cccc(OC(F)(F)F)c2)nc1)N1CCC12COC2
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)28-14-3-1-2-12(6-14)7-22-16-23-8-13(9-24-16)15(26)25-5-4-17(25)10-27-11-17/h1-3,6,8-9H,4-5,7,10-11H2,(H,22,23,24)
InChIKeyYFTWOGBQLHFLQP-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.60
Rot. Bonds5

About 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone

6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone (PubChem CID 152512357) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
PubChem CID152512357
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cccc(OC(F)(F)F)c2)nc1)N1CCC12COC2
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)28-14-3-1-2-12(6-14)7-22-16-23-8-13(9-24-16)15(26)25-5-4-17(25)10-27-11-17/h1-3,6,8-9H,4-5,7,10-11H2,(H,22,23,24)
InChIKeyYFTWOGBQLHFLQP-UHFFFAOYSA-N
XLogP2.60
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 150655820
[2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone
CID 151541072
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone
CID 163930553
2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone
CID 163769932
1,3-oxazinan-3-yl-[2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 154938773
1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 146648095
1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 152957032
methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate
CID 126598517
2-ethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 107104393
N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenyl]acetamide
CID 73253844
4-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 103645114
4-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]-2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carboxamide
CID 164945221

Frequently Asked Questions

What is the IUPAC name of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone?
The IUPAC name of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone (CID 152512357) is 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone.
What is the SMILES notation for 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone?
The canonical SMILES for 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cccc(OC(F)(F)F)c2)nc1)N1CCC12COC2.
What is the InChIKey of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone?
The InChIKey is YFTWOGBQLHFLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c19-18(20,21)28-14-3-1-2-12(6-14)7-22-16-23-8-13(9-24-16)15(26)25-5-4-17(25)10-27-11-17/h1-3,6,8-9H,4-5,7,10-11H2,(H,22,23,24).
What are the key properties of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone?
6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone has a molecular weight of 394.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 152512357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).