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

C18H23F3N2O4S — CID 127023458

IUPACN-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CN(Cc2ccsc2)[C@@H]2CCCO[C@H]12)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c19-16(12-3-4-12)17-13-9-18(8-11-5-7-21-10-11)14-2-1-6-20-15(13)14;3-2(4,5)1(6)7/h5,7,10,12-15H,1-4,6,8-9H2,(H,17,19);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyZVTNYSHQKPZYPA-ONAKXNSWSA-N
MW420.45 g/mol
LogP2.64
Rot. Bonds4

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

N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023458) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023458
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC NameN-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CN(Cc2ccsc2)[C@@H]2CCCO[C@H]12)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c19-16(12-3-4-12)17-13-9-18(8-11-5-7-21-10-11)14-2-1-6-20-15(13)14;3-2(4,5)1(6)7/h5,7,10,12-15H,1-4,6,8-9H2,(H,17,19);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyZVTNYSHQKPZYPA-ONAKXNSWSA-N
XLogP2.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (CID 127023458) is N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CN(Cc2ccsc2)[C@@H]2CCCO[C@H]12)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZVTNYSHQKPZYPA-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H22N2O2S.C2HF3O2/c19-16(12-3-4-12)17-13-9-18(8-11-5-7-21-10-11)14-2-1-6-20-15(13)14;3-2(4,5)1(6)7/h5,7,10,12-15H,1-4,6,8-9H2,(H,17,19);(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 420.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).