(1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C19H26F3N3O4 — CID 155830449

IUPAC(1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC1CC1CN1CC[C@@H]2[C@@H](CO[C@H]2Cc2nnc(C3CC3)o2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-2-11(1)8-20-6-5-14-13(9-20)10-21-15(14)7-16-18-19-17(22-16)12-3-4-12;3-2(4,5)1(6)7/h11-15H,1-10H2;(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyNKSRMSUDVHTRLF-QRWISWEOSA-N
MW417.43 g/mol
LogP2.87
Rot. Bonds5

About (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

(1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155830449) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155830449
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name(1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC1CC1CN1CC[C@@H]2[C@@H](CO[C@H]2Cc2nnc(C3CC3)o2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-2-11(1)8-20-6-5-14-13(9-20)10-21-15(14)7-16-18-19-17(22-16)12-3-4-12;3-2(4,5)1(6)7/h11-15H,1-10H2;(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyNKSRMSUDVHTRLF-QRWISWEOSA-N
XLogP2.87
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 155830449) is (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is C1CC1CN1CC[C@@H]2[C@@H](CO[C@H]2Cc2nnc(C3CC3)o2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is NKSRMSUDVHTRLF-QRWISWEOSA-N. The full InChI is InChI=1S/C17H25N3O2.C2HF3O2/c1-2-11(1)8-20-6-5-14-13(9-20)10-21-15(14)7-16-18-19-17(22-16)12-3-4-12;3-2(4,5)1(6)7/h11-15H,1-10H2;(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
(1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).