2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C19H25F6N3O5S — CID 155852536

IUPAC2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3OS.2C2HF3O2/c1-16(2)15(19)10-18-7-4-13-14(18)3-6-17(13)9-12-5-8-20-11-12;2*3-2(4,5)1(6)7/h5,8,11,13-14H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyHTHNCRKOVKQGSV-BQFBZIMZSA-N
MW521.48 g/mol
LogP2.75
Rot. Bonds4

About 2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852536) has the molecular formula C19H25F6N3O5S and a molecular weight of 521.48 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852536
Molecular FormulaC19H25F6N3O5S
Molecular Weight521.48 g/mol
Exact Mass521.14
IUPAC Name2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3OS.2C2HF3O2/c1-16(2)15(19)10-18-7-4-13-14(18)3-6-17(13)9-12-5-8-20-11-12;2*3-2(4,5)1(6)7/h5,8,11,13-14H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyHTHNCRKOVKQGSV-BQFBZIMZSA-N
XLogP2.75
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)
CID 155840586
(3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155831944
2-[[(3aS,5R,7aS)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155865502
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155864491
2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
CID 97458952
(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829418
N,N-dimethyl-2-[(9S)-9-methyl-1-oxo-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155848487
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155825657
(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
N,N-dimethyl-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]acetamide
CID 94087259
N,N-dimethyl-2-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]acetamide
CID 94087258
(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155837532

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155852536) is 2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HTHNCRKOVKQGSV-BQFBZIMZSA-N. The full InChI is InChI=1S/C15H23N3OS.2C2HF3O2/c1-16(2)15(19)10-18-7-4-13-14(18)3-6-17(13)9-12-5-8-20-11-12;2*3-2(4,5)1(6)7/h5,8,11,13-14H,3-4,6-7,9-10H2,1-2H3;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of 2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 521.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).