(3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C17H23F3N2O4S — CID 155829670

IUPAC(3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(C)s2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-10-3-4-11(20-10)9-17-8-7-13-12(17)5-6-14(19-13)15(18)16-2;3-2(4,5)1(6)7/h3-4,12-14H,5-9H2,1-2H3,(H,16,18);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyBOKUIRVIXUXJDV-MBLYYGPHSA-N
MW408.44 g/mol
LogP2.56
Rot. Bonds3

About (3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155829670) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-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,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155829670
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(C)s2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-10-3-4-11(20-10)9-17-8-7-13-12(17)5-6-14(19-13)15(18)16-2;3-2(4,5)1(6)7/h3-4,12-14H,5-9H2,1-2H3,(H,16,18);(H,6,7)/t12-,13-,14-;/m1./s1
InChIKeyBOKUIRVIXUXJDV-MBLYYGPHSA-N
XLogP2.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-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

(3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124813328
(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823876
(3aR,5R,7aR)-N-methyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171693351
(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,5R,7aR)-N-propan-2-yl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155837318
(3aR,5S,7aR)-N-methyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380072
(3aR,5R,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461722
(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
(2R,3aR,6aR)-N,1-dimethyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155863505
2-[(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 155860461
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-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,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155829670) is (3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-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,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-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,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(C)s2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BOKUIRVIXUXJDV-MBLYYGPHSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-10-3-4-11(20-10)9-17-8-7-13-12(17)5-6-14(19-13)15(18)16-2;3-2(4,5)1(6)7/h3-4,12-14H,5-9H2,1-2H3,(H,16,18);(H,6,7)/t12-,13-,14-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-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 408.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-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 155829670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).