2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C20H26F4N4O3 — CID 118742472

IUPAC2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(CC2CCCC2)CCC12CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C18H25FN4O.C2HF3O2/c19-15-11-20-17(21-12-15)22-8-5-18(6-9-22)7-10-23(16(18)24)13-14-3-1-2-4-14;3-2(4,5)1(6)7/h11-12,14H,1-10,13H2;(H,6,7)
InChIKeyQUHZMMPTHITQNY-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.26
Rot. Bonds3

About 2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742472) has the molecular formula C20H26F4N4O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742472
Molecular FormulaC20H26F4N4O3
Molecular Weight446.45 g/mol
Exact Mass446.19
IUPAC Name2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(CC2CCCC2)CCC12CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C18H25FN4O.C2HF3O2/c19-15-11-20-17(21-12-15)22-8-5-18(6-9-22)7-10-23(16(18)24)13-14-3-1-2-4-14;3-2(4,5)1(6)7/h11-12,14H,1-10,13H2;(H,6,7)
InChIKeyQUHZMMPTHITQNY-UHFFFAOYSA-N
XLogP3.26
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118742472) is 2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N(CC2CCCC2)CCC12CCN(c1ncc(F)cn1)CC2.
What is the InChIKey of 2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is QUHZMMPTHITQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O.C2HF3O2/c19-15-11-20-17(21-12-15)22-8-5-18(6-9-22)7-10-23(16(18)24)13-14-3-1-2-4-14;3-2(4,5)1(6)7/h11-12,14H,1-10,13H2;(H,6,7).
What are the key properties of 2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 446.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).