N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C20H29F3N4O5 — CID 127023137

IUPACN-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N[C@@H]1CN(CC2CCOCC2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-21-7-6-19-17(21)18(23)20-14-12-22(11-13-4-9-24-10-5-13)15-3-2-8-25-16(14)15;3-2(4,5)1(6)7/h6-7,13-16H,2-5,8-12H2,1H3,(H,20,23);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyZFERALUYZLACHN-UDHFTORSSA-N
MW462.47 g/mol
LogP1.44
Rot. Bonds4

About N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023137) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023137
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC NameN-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N[C@@H]1CN(CC2CCOCC2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-21-7-6-19-17(21)18(23)20-14-12-22(11-13-4-9-24-10-5-13)15-3-2-8-25-16(14)15;3-2(4,5)1(6)7/h6-7,13-16H,2-5,8-12H2,1H3,(H,20,23);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyZFERALUYZLACHN-UDHFTORSSA-N
XLogP1.44
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127023137) is N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1ccnc1C(=O)N[C@@H]1CN(CC2CCOCC2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZFERALUYZLACHN-UDHFTORSSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-21-7-6-19-17(21)18(23)20-14-12-22(11-13-4-9-24-10-5-13)15-3-2-8-25-16(14)15;3-2(4,5)1(6)7/h6-7,13-16H,2-5,8-12H2,1H3,(H,20,23);(H,6,7)/t14-,15-,16-;/m1./s1.
What are the key properties of N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).