8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H22F4N4O3S — CID 118744411

IUPAC8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCCC3(CN(Cc4cccs4)CCO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4OS.C2HF3O2/c18-14-9-19-16(20-10-14)22-5-2-4-17(13-22)12-21(6-7-23-17)11-15-3-1-8-24-15;3-2(4,5)1(6)7/h1,3,8-10H,2,4-7,11-13H2;(H,6,7)
InChIKeyHFHURVIADHFRHO-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.18
Rot. Bonds3

About 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744411) has the molecular formula C19H22F4N4O3S and a molecular weight of 462.47 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744411
Molecular FormulaC19H22F4N4O3S
Molecular Weight462.47 g/mol
Exact Mass462.13
IUPAC Name8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCCC3(CN(Cc4cccs4)CCO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4OS.C2HF3O2/c18-14-9-19-16(20-10-14)22-5-2-4-17(13-22)12-21(6-7-23-17)11-15-3-1-8-24-15;3-2(4,5)1(6)7/h1,3,8-10H,2,4-7,11-13H2;(H,6,7)
InChIKeyHFHURVIADHFRHO-UHFFFAOYSA-N
XLogP3.18
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744411) is 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCCC3(CN(Cc4cccs4)CCO3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is HFHURVIADHFRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS.C2HF3O2/c18-14-9-19-16(20-10-14)22-5-2-4-17(13-22)12-21(6-7-23-17)11-15-3-1-8-24-15;3-2(4,5)1(6)7/h1,3,8-10H,2,4-7,11-13H2;(H,6,7).
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).