N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 127021620

IUPACN-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCN1CC[C@@H]2[C@@H](CO[C@H]2CNC(=O)c2nccn2C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-3-6-20-7-4-13-12(10-20)11-22-14(13)9-18-16(21)15-17-5-8-19(15)2;3-2(4,5)1(6)7/h5,8,12-14H,3-4,6-7,9-11H2,1-2H3,(H,18,21);(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyLTGHGIXWLIMLCO-NNNATCHMSA-N
MW420.43 g/mol
LogP1.53
Rot. Bonds5

About N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021620) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021620
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC NameN-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCN1CC[C@@H]2[C@@H](CO[C@H]2CNC(=O)c2nccn2C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-3-6-20-7-4-13-12(10-20)11-22-14(13)9-18-16(21)15-17-5-8-19(15)2;3-2(4,5)1(6)7/h5,8,12-14H,3-4,6-7,9-11H2,1-2H3,(H,18,21);(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyLTGHGIXWLIMLCO-NNNATCHMSA-N
XLogP1.53
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-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-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127021620) is N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CCCN1CC[C@@H]2[C@@H](CO[C@H]2CNC(=O)c2nccn2C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LTGHGIXWLIMLCO-NNNATCHMSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-3-6-20-7-4-13-12(10-20)11-22-14(13)9-18-16(21)15-17-5-8-19(15)2;3-2(4,5)1(6)7/h5,8,12-14H,3-4,6-7,9-11H2,1-2H3,(H,18,21);(H,6,7)/t12-,13-,14+;/m1./s1.
What are the key properties of N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).