4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O5 — CID 171686767

IUPAC4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESC1Cc2[nH]nc(CN3CCC(CN4CCOCC4)CC3)c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.2C2HF3O2/c1-2-15-16(3-1)18-19-17(15)13-20-6-4-14(5-7-20)12-21-8-10-22-11-9-21;2*3-2(4,5)1(6)7/h14H,1-13H2,(H,18,19);2*(H,6,7)
InChIKeyKZTXXDHFGJVICK-UHFFFAOYSA-N
MW532.48 g/mol
LogP2.71
Rot. Bonds4

About 4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686767) has the molecular formula C21H30F6N4O5 and a molecular weight of 532.48 g/mol. Its IUPAC name is 4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171686767
Molecular FormulaC21H30F6N4O5
Molecular Weight532.48 g/mol
Exact Mass532.21
IUPAC Name4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESC1Cc2[nH]nc(CN3CCC(CN4CCOCC4)CC3)c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.2C2HF3O2/c1-2-15-16(3-1)18-19-17(15)13-20-6-4-14(5-7-20)12-21-8-10-22-11-9-21;2*3-2(4,5)1(6)7/h14H,1-13H2,(H,18,19);2*(H,6,7)
InChIKeyKZTXXDHFGJVICK-UHFFFAOYSA-N
XLogP2.71
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-morpholin-4-ylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154885938
4-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154889854
3-{[4-(4-Morpholinylmethyl)-1-piperidinyl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole bis(trifluoroacetate)
CID 28642170
2-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperazin-1-yl]-1-(morpholin-4-yl)ethan-1-one
CID 171993962

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 171686767) is 4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is C1Cc2[nH]nc(CN3CCC(CN4CCOCC4)CC3)c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KZTXXDHFGJVICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.2C2HF3O2/c1-2-15-16(3-1)18-19-17(15)13-20-6-4-14(5-7-20)12-21-8-10-22-11-9-21;2*3-2(4,5)1(6)7/h14H,1-13H2,(H,18,19);2*(H,6,7).
What are the key properties of 4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).