[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C21H31F3N4O4 — CID 155831800

IUPAC[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3cnn(C)c3)O2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-14-5-8-22(9-6-14)19(24)18-4-3-16-17(25-18)7-10-23(16)13-15-11-20-21(2)12-15;3-2(4,5)1(6)7/h11-12,14,16-18H,3-10,13H2,1-2H3;(H,6,7)/t16-,17-,18-;/m1./s1
InChIKeyXHVXCJIKHCDKMH-IIUXMCBISA-N
MW460.50 g/mol
LogP2.43
Rot. Bonds3

About [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155831800) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155831800
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Name[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3cnn(C)c3)O2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-14-5-8-22(9-6-14)19(24)18-4-3-16-17(25-18)7-10-23(16)13-15-11-20-21(2)12-15;3-2(4,5)1(6)7/h11-12,14,16-18H,3-10,13H2,1-2H3;(H,6,7)/t16-,17-,18-;/m1./s1
InChIKeyXHVXCJIKHCDKMH-IIUXMCBISA-N
XLogP2.43
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155831800) is [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is CC1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3cnn(C)c3)O2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XHVXCJIKHCDKMH-IIUXMCBISA-N. The full InChI is InChI=1S/C19H30N4O2.C2HF3O2/c1-14-5-8-22(9-6-14)19(24)18-4-3-16-17(25-18)7-10-23(16)13-15-11-20-21(2)12-15;3-2(4,5)1(6)7/h11-12,14,16-18H,3-10,13H2,1-2H3;(H,6,7)/t16-,17-,18-;/m1./s1.
What are the key properties of [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).