[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 118744598

IUPAC[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CCOC3(COCCN(CC4CC4)C3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-19-5-4-15(18-19)16(22)21-7-9-24-17(12-21)11-20(6-8-23-13-17)10-14-2-3-14;3-2(4,5)1(6)7/h4-5,14H,2-3,6-13H2,1H3;(H,6,7)
InChIKeyJHKVVRUYERJJAR-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.01
Rot. Bonds3

About [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744598) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744598
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CCOC3(COCCN(CC4CC4)C3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-19-5-4-15(18-19)16(22)21-7-9-24-17(12-21)11-20(6-8-23-13-17)10-14-2-3-14;3-2(4,5)1(6)7/h4-5,14H,2-3,6-13H2,1H3;(H,6,7)
InChIKeyJHKVVRUYERJJAR-UHFFFAOYSA-N
XLogP1.01
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744598) is [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cn1ccc(C(=O)N2CCOC3(COCCN(CC4CC4)C3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JHKVVRUYERJJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-19-5-4-15(18-19)16(22)21-7-9-24-17(12-21)11-20(6-8-23-13-17)10-14-2-3-14;3-2(4,5)1(6)7/h4-5,14H,2-3,6-13H2,1H3;(H,6,7).
What are the key properties of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).