(3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid

C18H27F3N4O5 — CID 155834871

IUPAC(3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1C[C@@H](OCCCn2cccn2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-18(2)16(21)20-12-14(15-13(20)6-3-10-23-15)22-11-5-9-19-8-4-7-17-19;3-2(4,5)1(6)7/h4,7-8,13-15H,3,5-6,9-12H2,1-2H3;(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyODVDYFCWTDOQQW-QRWISWEOSA-N
MW436.43 g/mol
LogP1.84
Rot. Bonds5

About (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid

(3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155834871) has the molecular formula C18H27F3N4O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155834871
Molecular FormulaC18H27F3N4O5
Molecular Weight436.43 g/mol
Exact Mass436.19
IUPAC Name(3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1C[C@@H](OCCCn2cccn2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-18(2)16(21)20-12-14(15-13(20)6-3-10-23-15)22-11-5-9-19-8-4-7-17-19;3-2(4,5)1(6)7/h4,7-8,13-15H,3,5-6,9-12H2,1-2H3;(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyODVDYFCWTDOQQW-QRWISWEOSA-N
XLogP1.84
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155834871) is (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1C[C@@H](OCCCn2cccn2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ODVDYFCWTDOQQW-QRWISWEOSA-N. The full InChI is InChI=1S/C16H26N4O3.C2HF3O2/c1-18(2)16(21)20-12-14(15-13(20)6-3-10-23-15)22-11-5-9-19-8-4-7-17-19;3-2(4,5)1(6)7/h4,7-8,13-15H,3,5-6,9-12H2,1-2H3;(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
(3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-N,N-dimethyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).