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

C19H25F3N2O4S — CID 155829066

IUPAC(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c20-17(18-9-12-1-2-12)16-4-3-14-15(21-16)5-7-19(14)10-13-6-8-22-11-13;3-2(4,5)1(6)7/h6,8,11-12,14-16H,1-5,7,9-10H2,(H,18,20);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyONHAMSNZTPRRIH-IFKKJYDISA-N
MW434.48 g/mol
LogP3.03
Rot. Bonds5

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

(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155829066) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-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)-N-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155829066
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c20-17(18-9-12-1-2-12)16-4-3-14-15(21-16)5-7-19(14)10-13-6-8-22-11-13;3-2(4,5)1(6)7/h6,8,11-12,14-16H,1-5,7,9-10H2,(H,18,20);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyONHAMSNZTPRRIH-IFKKJYDISA-N
XLogP3.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-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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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-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)-N-(cyclopropylmethyl)-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 155829066) is (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-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)-N-(cyclopropylmethyl)-1-(thiophen-3-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)-N-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ONHAMSNZTPRRIH-IFKKJYDISA-N. The full InChI is InChI=1S/C17H24N2O2S.C2HF3O2/c20-17(18-9-12-1-2-12)16-4-3-14-15(21-16)5-7-19(14)10-13-6-8-22-11-13;3-2(4,5)1(6)7/h6,8,11-12,14-16H,1-5,7,9-10H2,(H,18,20);(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-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 434.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-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 155829066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).