3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one

C17H23F3N4O4 — CID 171318401

IUPAC3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one
SMILESCn1cc(C(=O)N2CCOC3(C2)CN(C(=O)C(C)(C)C(F)(F)F)CCO3)cn1
InChIInChI=1S/C17H23F3N4O4/c1-15(2,17(18,19)20)14(26)24-5-7-28-16(11-24)10-23(4-6-27-16)13(25)12-8-21-22(3)9-12/h8-9H,4-7,10-11H2,1-3H3
InChIKeyJFKMWMORUVJRBQ-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.04
Rot. Bonds2

About 3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one

3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one (PubChem CID 171318401) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one
PubChem CID171318401
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one
SMILESCn1cc(C(=O)N2CCOC3(C2)CN(C(=O)C(C)(C)C(F)(F)F)CCO3)cn1
InChIInChI=1S/C17H23F3N4O4/c1-15(2,17(18,19)20)14(26)24-5-7-28-16(11-24)10-23(4-6-27-16)13(25)12-8-21-22(3)9-12/h8-9H,4-7,10-11H2,1-3H3
InChIKeyJFKMWMORUVJRBQ-UHFFFAOYSA-N
XLogP1.04
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one (CID 171318401) is 3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one is Cn1cc(C(=O)N2CCOC3(C2)CN(C(=O)C(C)(C)C(F)(F)F)CCO3)cn1.
What is the InChIKey of 3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one?
The InChIKey is JFKMWMORUVJRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O4/c1-15(2,17(18,19)20)14(26)24-5-7-28-16(11-24)10-23(4-6-27-16)13(25)12-8-21-22(3)9-12/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one?
3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one has a molecular weight of 404.39 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one is sourced from PubChem (CID 171318401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).