4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C21H23F7N4O5S — CID 118746946

IUPAC4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCOC3(CCN(Cc4ccsc4)CC3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4OS.2C2HF3O2/c18-15-9-19-16(20-10-15)22-6-7-23-17(13-22)2-4-21(5-3-17)11-14-1-8-24-12-14;2*3-2(4,5)1(6)7/h1,8-10,12H,2-7,11,13H2;2*(H,6,7)
InChIKeyFKKMJKVPRDNTNW-UHFFFAOYSA-N
MW576.49 g/mol
LogP3.82
Rot. Bonds3

About 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746946) has the molecular formula C21H23F7N4O5S and a molecular weight of 576.49 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746946
Molecular FormulaC21H23F7N4O5S
Molecular Weight576.49 g/mol
Exact Mass576.13
IUPAC Name4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCOC3(CCN(Cc4ccsc4)CC3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4OS.2C2HF3O2/c18-15-9-19-16(20-10-15)22-6-7-23-17(13-22)2-4-21(5-3-17)11-14-1-8-24-12-14;2*3-2(4,5)1(6)7/h1,8-10,12H,2-7,11,13H2;2*(H,6,7)
InChIKeyFKKMJKVPRDNTNW-UHFFFAOYSA-N
XLogP3.82
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746946) is 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2CCOC3(CCN(Cc4ccsc4)CC3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FKKMJKVPRDNTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS.2C2HF3O2/c18-15-9-19-16(20-10-15)22-6-7-23-17(13-22)2-4-21(5-3-17)11-14-1-8-24-12-14;2*3-2(4,5)1(6)7/h1,8-10,12H,2-7,11,13H2;2*(H,6,7).
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.49 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).