N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O5S — CID 155825701

IUPACN-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C16H20N4OS.2C2HF3O2/c1-3-14(22-8-1)10-20-7-4-16(12-20)9-13(11-21-16)19-15-17-5-2-6-18-15;2*3-2(4,5)1(6)7/h1-3,5-6,8,13H,4,7,9-12H2,(H,17,18,19);2*(H,6,7)
InChIKeyMALWFMYCUBQLRU-UHFFFAOYSA-N
MW544.47 g/mol
LogP3.65
Rot. Bonds4

About N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)

N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825701) has the molecular formula C20H22F6N4O5S and a molecular weight of 544.47 g/mol. Its IUPAC name is N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825701
Molecular FormulaC20H22F6N4O5S
Molecular Weight544.47 g/mol
Exact Mass544.12
IUPAC NameN-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C16H20N4OS.2C2HF3O2/c1-3-14(22-8-1)10-20-7-4-16(12-20)9-13(11-21-16)19-15-17-5-2-6-18-15;2*3-2(4,5)1(6)7/h1-3,5-6,8,13H,4,7,9-12H2,(H,17,18,19);2*(H,6,7)
InChIKeyMALWFMYCUBQLRU-UHFFFAOYSA-N
XLogP3.65
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743776
N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743775
11-Pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746650
(3R,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371018
(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371019
(3R,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371020
(3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371021
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371828
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371829
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97412210
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97412211
(3R,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486149

Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155825701) is N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4cccs4)C3)C2)nc1.
What is the InChIKey of N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MALWFMYCUBQLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.2C2HF3O2/c1-3-14(22-8-1)10-20-7-4-16(12-20)9-13(11-21-16)19-15-17-5-2-6-18-15;2*3-2(4,5)1(6)7/h1-3,5-6,8,13H,4,7,9-12H2,(H,17,18,19);2*(H,6,7).
What are the key properties of N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).