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

C18H24F4N2O5S — CID 127021634

IUPAC1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@H]1OC[C@@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O3S.C2HF3O2/c1-18(2)10-16-15-9-19(8-7-12(15)11-22-16)23(20,21)14-5-3-13(17)4-6-14;3-2(4,5)1(6)7/h3-6,12,15-16H,7-11H2,1-2H3;(H,6,7)/t12-,15-,16+;/m0./s1
InChIKeyRHXZOVAVEZGTEO-RXAPEJBRSA-N
MW456.46 g/mol
LogP2.05
Rot. Bonds4

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

1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 127021634) has the molecular formula C18H24F4N2O5S and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID127021634
Molecular FormulaC18H24F4N2O5S
Molecular Weight456.46 g/mol
Exact Mass456.13
IUPAC Name1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)C[C@H]1OC[C@@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O3S.C2HF3O2/c1-18(2)10-16-15-9-19(8-7-12(15)11-22-16)23(20,21)14-5-3-13(17)4-6-14;3-2(4,5)1(6)7/h3-6,12,15-16H,7-11H2,1-2H3;(H,6,7)/t12-,15-,16+;/m0./s1
InChIKeyRHXZOVAVEZGTEO-RXAPEJBRSA-N
XLogP2.05
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
CID 97459918
1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
CID 97459920
8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744793
(5aR,9aS)-8-(benzenesulfonyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127021389
1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021479
(5aR,9aS)-8-(4-fluorophenyl)sulfonyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127021546
(5aR,9aS)-8-(2-fluorophenyl)sulfonyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127021547
1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021632
1-[(3S,3aR,7aR)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021804
N-[[(3S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022434
N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022605
N-[[(1S,3aR,7aR)-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022796

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 127021634) is 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is CN(C)C[C@H]1OC[C@@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is RHXZOVAVEZGTEO-RXAPEJBRSA-N. The full InChI is InChI=1S/C16H23FN2O3S.C2HF3O2/c1-18(2)10-16-15-9-19(8-7-12(15)11-22-16)23(20,21)14-5-3-13(17)4-6-14;3-2(4,5)1(6)7/h3-6,12,15-16H,7-11H2,1-2H3;(H,6,7)/t12-,15-,16+;/m0./s1.
What are the key properties of 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 456.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).