[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C18H30F3N3O5 — CID 154899111

IUPAC[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCOCC1)N1C[C@@H](CN2CCCC2)C[C@H](CO)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N3O3.C2HF3O2/c20-13-15-9-14(10-17-3-1-2-4-17)11-19(12-15)16(21)18-5-7-22-8-6-18;3-2(4,5)1(6)7/h14-15,20H,1-13H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyUAXGCYCWUBUTLK-LIOBNPLQSA-N
MW425.45 g/mol
LogP1.10
Rot. Bonds3

About [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 154899111) has the molecular formula C18H30F3N3O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID154899111
Molecular FormulaC18H30F3N3O5
Molecular Weight425.45 g/mol
Exact Mass425.21
IUPAC Name[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCOCC1)N1C[C@@H](CN2CCCC2)C[C@H](CO)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N3O3.C2HF3O2/c20-13-15-9-14(10-17-3-1-2-4-17)11-19(12-15)16(21)18-5-7-22-8-6-18;3-2(4,5)1(6)7/h14-15,20H,1-13H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyUAXGCYCWUBUTLK-LIOBNPLQSA-N
XLogP1.10
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,5R)-5-(morpholin-4-ylmethyl)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]methanol
CID 72940984
1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-phenylethanone
CID 72841875
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 156603230
[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 156606668
1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one
CID 156603588
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 164630313
(3S,5R)-N-cyclohexyl-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 72839775
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 156603706
2,3-dihydro-1H-inden-5-yl-[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 133111199
[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 72837140
3-(morpholin-4-ylmethyl)cyclopentane-1-carboxylic acid
CID 83821302
(3S,4S)-1-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103568

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 154899111) is [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCOCC1)N1C[C@@H](CN2CCCC2)C[C@H](CO)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UAXGCYCWUBUTLK-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H29N3O3.C2HF3O2/c20-13-15-9-14(10-17-3-1-2-4-17)11-19(12-15)16(21)18-5-7-22-8-6-18;3-2(4,5)1(6)7/h14-15,20H,1-13H2;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 425.45 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154899111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).