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

C16H25F3N4O5S — CID 155835872

IUPACN-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CC[C@H]2CO[C@H](CNS(C)(=O)=O)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-17-6-4-15-14(17)9-18-5-3-11-10-21-13(12(11)8-18)7-16-22(2,19)20;3-2(4,5)1(6)7/h4,6,11-13,16H,3,5,7-10H2,1-2H3;(H,6,7)/t11-,12-,13+;/m0./s1
InChIKeyKLHDCSQNIJLWJV-GRMSKOJTSA-N
MW442.46 g/mol
LogP0.44
Rot. Bonds5

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

N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155835872) has the molecular formula C16H25F3N4O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155835872
Molecular FormulaC16H25F3N4O5S
Molecular Weight442.46 g/mol
Exact Mass442.15
IUPAC NameN-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CC[C@H]2CO[C@H](CNS(C)(=O)=O)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-17-6-4-15-14(17)9-18-5-3-11-10-21-13(12(11)8-18)7-16-22(2,19)20;3-2(4,5)1(6)7/h4,6,11-13,16H,3,5,7-10H2,1-2H3;(H,6,7)/t11-,12-,13+;/m0./s1
InChIKeyKLHDCSQNIJLWJV-GRMSKOJTSA-N
XLogP0.44
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97459857
N-[[(3S,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97460007
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
N-[[(1R,3aR,7aR)-5-methyl-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 127021794
N-[[(1R,3aR,7aR)-5-(cyclopropylmethyl)-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 127021939
1-[(1S,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155823774
N-[[(1R,3aR,7aR)-5-(oxolan-3-ylmethyl)-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 155832344
N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 155834546
N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155845131
N-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 171696263
N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 97459796
N-[(3aR,7R,7aS)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide
CID 97460239

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155835872) is N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CC[C@H]2CO[C@H](CNS(C)(=O)=O)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is KLHDCSQNIJLWJV-GRMSKOJTSA-N. The full InChI is InChI=1S/C14H24N4O3S.C2HF3O2/c1-17-6-4-15-14(17)9-18-5-3-11-10-21-13(12(11)8-18)7-16-22(2,19)20;3-2(4,5)1(6)7/h4,6,11-13,16H,3,5,7-10H2,1-2H3;(H,6,7)/t11-,12-,13+;/m0./s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.46 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).