oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H28F3N3O4 — CID 118744336

IUPACoxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCO1)N1CCCC2(CCN(c3cccnc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c23-18(17-5-2-13-24-17)22-10-3-6-19(15-22)7-11-21(12-8-19)16-4-1-9-20-14-16;3-2(4,5)1(6)7/h1,4,9,14,17H,2-3,5-8,10-13,15H2;(H,6,7)
InChIKeyDHNVBFBWUIQPJS-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.10
Rot. Bonds2

About oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid

oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744336) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744336
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Nameoxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCO1)N1CCCC2(CCN(c3cccnc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c23-18(17-5-2-13-24-17)22-10-3-6-19(15-22)7-11-21(12-8-19)16-4-1-9-20-14-16;3-2(4,5)1(6)7/h1,4,9,14,17H,2-3,5-8,10-13,15H2;(H,6,7)
InChIKeyDHNVBFBWUIQPJS-UHFFFAOYSA-N
XLogP3.10
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744336) is oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCCO1)N1CCCC2(CCN(c3cccnc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DHNVBFBWUIQPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.C2HF3O2/c23-18(17-5-2-13-24-17)22-10-3-6-19(15-22)7-11-21(12-8-19)16-4-1-9-20-14-16;3-2(4,5)1(6)7/h1,4,9,14,17H,2-3,5-8,10-13,15H2;(H,6,7).
What are the key properties of oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl-(9-pyridin-3-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).