4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)

C23H25F9N4O7S — CID 155842653

IUPAC4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOCC2c2csc(N3CCCC3)n2)c1
InChIInChI=1S/C17H22N4OS.3C2HF3O2/c1-2-7-20(6-1)17-19-15(13-23-17)16-12-22-9-8-21(16)11-14-4-3-5-18-10-14;3*3-2(4,5)1(6)7/h3-5,10,13,16H,1-2,6-9,11-12H2;3*(H,6,7)
InChIKeyKHNJAVATJWUGOT-UHFFFAOYSA-N
MW672.52 g/mol
LogP4.61
Rot. Bonds4

About 4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)

4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155842653) has the molecular formula C23H25F9N4O7S and a molecular weight of 672.52 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155842653
Molecular FormulaC23H25F9N4O7S
Molecular Weight672.52 g/mol
Exact Mass672.13
IUPAC Name4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOCC2c2csc(N3CCCC3)n2)c1
InChIInChI=1S/C17H22N4OS.3C2HF3O2/c1-2-7-20(6-1)17-19-15(13-23-17)16-12-22-9-8-21(16)11-14-4-3-5-18-10-14;3*3-2(4,5)1(6)7/h3-5,10,13,16H,1-2,6-9,11-12H2;3*(H,6,7)
InChIKeyKHNJAVATJWUGOT-UHFFFAOYSA-N
XLogP4.61
TPSA153.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.52
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid) (CID 155842653) is 4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOCC2c2csc(N3CCCC3)n2)c1.
What is the InChIKey of 4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KHNJAVATJWUGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.3C2HF3O2/c1-2-7-20(6-1)17-19-15(13-23-17)16-12-22-9-8-21(16)11-14-4-3-5-18-10-14;3*3-2(4,5)1(6)7/h3-5,10,13,16H,1-2,6-9,11-12H2;3*(H,6,7).
What are the key properties of 4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid)?
4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 672.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)morpholine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).