(2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 155844462

IUPAC(2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@@H]3O[C@@H](C(=O)N(C)C)C[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-9-15-10(8-20-9)7-17-5-4-12-11(17)6-13(19-12)14(18)16(2)3;3-2(4,5)1(6)7/h8,11-13H,4-7H2,1-3H3;(H,6,7)/t11-,12-,13+;/m0./s1
InChIKeyWKEJVRCQYFSIHI-GRMSKOJTSA-N
MW409.43 g/mol
LogP1.90
Rot. Bonds3

About (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155844462) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155844462
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name(2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@@H]3O[C@@H](C(=O)N(C)C)C[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-9-15-10(8-20-9)7-17-5-4-12-11(17)6-13(19-12)14(18)16(2)3;3-2(4,5)1(6)7/h8,11-13H,4-7H2,1-3H3;(H,6,7)/t11-,12-,13+;/m0./s1
InChIKeyWKEJVRCQYFSIHI-GRMSKOJTSA-N
XLogP1.90
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155844462) is (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC[C@@H]3O[C@@H](C(=O)N(C)C)C[C@@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WKEJVRCQYFSIHI-GRMSKOJTSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-9-15-10(8-20-9)7-17-5-4-12-11(17)6-13(19-12)14(18)16(2)3;3-2(4,5)1(6)7/h8,11-13H,4-7H2,1-3H3;(H,6,7)/t11-,12-,13+;/m0./s1.
What are the key properties of (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aS)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).