(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C20H23F3N2O5S — CID 155865577

IUPAC(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O3S.C2HF3O2/c21-18(19-11-14-4-2-10-24-14)17-6-5-15-16(23-17)7-8-20(15)12-13-3-1-9-22-13;3-2(4,5)1(6)7/h1-4,9-10,15-17H,5-8,11-12H2,(H,19,21);(H,6,7)/t15-,16-,17+;/m1./s1
InChIKeyQIVAXFXEVDUBLK-QEFLZESTSA-N
MW460.47 g/mol
LogP3.41
Rot. Bonds5

About (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155865577) has the molecular formula C20H23F3N2O5S and a molecular weight of 460.47 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155865577
Molecular FormulaC20H23F3N2O5S
Molecular Weight460.47 g/mol
Exact Mass460.13
IUPAC Name(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O3S.C2HF3O2/c21-18(19-11-14-4-2-10-24-14)17-6-5-15-16(23-17)7-8-20(15)12-13-3-1-9-22-13;3-2(4,5)1(6)7/h1-4,9-10,15-17H,5-8,11-12H2,(H,19,21);(H,6,7)/t15-,16-,17+;/m1./s1
InChIKeyQIVAXFXEVDUBLK-QEFLZESTSA-N
XLogP3.41
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155841576
(3aR,5R,7aR)-1-(furan-2-ylmethyl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155853066
(3aS,5S,7aS)-N-(furan-2-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124781458
(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155837119
(3aR,5R,7aR)-1-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97387916
(3aR,5R,7aR)-N-(furan-2-ylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380252
(3aR,5S,7aR)-1-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380090
[(2R,3aS,6aS)-4-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 171685843
(3aR,5R,7aR)-N-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380256
(3aR,5S,7aR)-N-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155839108
(3aR,5R,7aR)-1-(furan-2-ylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461751
(3aS,5S,7aS)-N-(furan-2-ylmethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124781233

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155865577) is (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QIVAXFXEVDUBLK-QEFLZESTSA-N. The full InChI is InChI=1S/C18H22N2O3S.C2HF3O2/c21-18(19-11-14-4-2-10-24-14)17-6-5-15-16(23-17)7-8-20(15)12-13-3-1-9-22-13;3-2(4,5)1(6)7/h1-4,9-10,15-17H,5-8,11-12H2,(H,19,21);(H,6,7)/t15-,16-,17+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-1-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).