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

C21H27F3N2O4 — CID 155823438

IUPACN-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1OC[C@H]2CN(Cc3ccccc3)CC[C@H]21)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(15-6-7-15)20-10-18-17-8-9-21(12-16(17)13-23-18)11-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-18H,6-13H2,(H,20,22);(H,6,7)/t16-,17-,18+;/m1./s1
InChIKeyIGMBCNCVULRJNB-GDMHMRSESA-N
MW428.45 g/mol
LogP2.68
Rot. Bonds5

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

N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155823438) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155823438
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC NameN-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1OC[C@H]2CN(Cc3ccccc3)CC[C@H]21)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(15-6-7-15)20-10-18-17-8-9-21(12-16(17)13-23-18)11-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-18H,6-13H2,(H,20,22);(H,6,7)/t16-,17-,18+;/m1./s1
InChIKeyIGMBCNCVULRJNB-GDMHMRSESA-N
XLogP2.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,3aS,7aS)-6-benzyl-N-(cyclopropylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366638
N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-methylbutanamide
CID 45167881
N-{[8-(2,6-difluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methylpropanamide
CID 45179422
N-[[8-[(2,4-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
CID 45205067
N-(tetrahydro-2-furanylmethyl)-3-{1-[2-(trifluoromethyl)benzyl]-4-piperidinyl}propanamide
CID 45221652
(1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021469
(2R,3aS,7aS)-N-cyclopropyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021475
N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127021570
(1R,5S,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021602
(1R,5S,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021603
(1R,5S,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021774
(2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021948

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (CID 155823438) is N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@@H]1OC[C@H]2CN(Cc3ccccc3)CC[C@H]21)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IGMBCNCVULRJNB-GDMHMRSESA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c22-19(15-6-7-15)20-10-18-17-8-9-21(12-16(17)13-23-18)11-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-18H,6-13H2,(H,20,22);(H,6,7)/t16-,17-,18+;/m1./s1.
What are the key properties of N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).