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

C19H27F3N2O5S — CID 155853585

IUPAC1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)N2CC[C@H]3[C@H](CO[C@H]3CN(C)C)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-13-5-4-6-15(9-13)23(20,21)19-8-7-16-14(10-19)12-22-17(16)11-18(2)3;3-2(4,5)1(6)7/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3;(H,6,7)/t14-,16-,17-;/m0./s1
InChIKeyWQQVYUYICXRPGL-BDURURIASA-N
MW452.50 g/mol
LogP2.22
Rot. Bonds4

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

1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 155853585) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID155853585
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC Name1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)N2CC[C@H]3[C@H](CO[C@H]3CN(C)C)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-13-5-4-6-15(9-13)23(20,21)19-8-7-16-14(10-19)12-22-17(16)11-18(2)3;3-2(4,5)1(6)7/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3;(H,6,7)/t14-,16-,17-;/m0./s1
InChIKeyWQQVYUYICXRPGL-BDURURIASA-N
XLogP2.22
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
CID 98777307
1-[(1R,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
CID 97459772
1-[(1R,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
CID 97359979
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135105405
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
[(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155869342
2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 131685427
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
N-benzyl-N-methyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113004164

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1R,3aS,7aS)-5-(3-methylphenyl)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 155853585) is 1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@H](CO[C@H]3CN(C)C)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is WQQVYUYICXRPGL-BDURURIASA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-13-5-4-6-15(9-13)23(20,21)19-8-7-16-14(10-19)12-22-17(16)11-18(2)3;3-2(4,5)1(6)7/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3;(H,6,7)/t14-,16-,17-;/m0./s1.
What are the key properties of 1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).