N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C20H24F3N3O4S — CID 155863901

IUPACN-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)N[C@@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.C2HF3O2/c1-20-8-2-6-16(20)18(22)19-14-12-21(11-13-5-4-10-24-13)15-7-3-9-23-17(14)15;3-2(4,5)1(6)7/h2,4-6,8,10,14-15,17H,3,7,9,11-12H2,1H3,(H,19,22);(H,6,7)/t14-,15-,17-;/m1./s1
InChIKeyBHETYSCIKHUJTN-VVXOQCHWSA-N
MW459.49 g/mol
LogP2.88
Rot. Bonds4

About N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155863901) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155863901
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC NameN-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)N[C@@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.C2HF3O2/c1-20-8-2-6-16(20)18(22)19-14-12-21(11-13-5-4-10-24-13)15-7-3-9-23-17(14)15;3-2(4,5)1(6)7/h2,4-6,8,10,14-15,17H,3,7,9,11-12H2,1H3,(H,19,22);(H,6,7)/t14-,15-,17-;/m1./s1
InChIKeyBHETYSCIKHUJTN-VVXOQCHWSA-N
XLogP2.88
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842376
N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155844774
N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 97379074
(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023985
N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851293
N-[(3R,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155838999
N-[(3S,3aS,7aS)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171672488
3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
CID 155833018
(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155829634
N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide
CID 97461372
N-[(3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155863809
(4aS,8R,8aS)-8-morpholin-4-yl-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845227

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155863901) is N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)N[C@@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BHETYSCIKHUJTN-VVXOQCHWSA-N. The full InChI is InChI=1S/C18H23N3O2S.C2HF3O2/c1-20-8-2-6-16(20)18(22)19-14-12-21(11-13-5-4-10-24-13)15-7-3-9-23-17(14)15;3-2(4,5)1(6)7/h2,4-6,8,10,14-15,17H,3,7,9,11-12H2,1H3,(H,19,22);(H,6,7)/t14-,15-,17-;/m1./s1.
What are the key properties of N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).