[(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C18H26F3N5O5 — CID 155865254

IUPAC[(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2CC[C@@H]3[C@@H](CO[C@H]3CN3CCOCC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-19-11-17-15(18-19)16(22)21-3-2-13-12(8-21)10-24-14(13)9-20-4-6-23-7-5-20;3-2(4,5)1(6)7/h11-14H,2-10H2,1H3;(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeySVLXFCSBXBGLJN-NNNATCHMSA-N
MW449.43 g/mol
LogP0.26
Rot. Bonds3

About [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155865254) has the molecular formula C18H26F3N5O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155865254
Molecular FormulaC18H26F3N5O5
Molecular Weight449.43 g/mol
Exact Mass449.19
IUPAC Name[(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cnc(C(=O)N2CC[C@@H]3[C@@H](CO[C@H]3CN3CCOCC3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-19-11-17-15(18-19)16(22)21-3-2-13-12(8-21)10-24-14(13)9-20-4-6-23-7-5-20;3-2(4,5)1(6)7/h11-14H,2-10H2,1H3;(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeySVLXFCSBXBGLJN-NNNATCHMSA-N
XLogP0.26
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155865254) is [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cnc(C(=O)N2CC[C@@H]3[C@@H](CO[C@H]3CN3CCOCC3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SVLXFCSBXBGLJN-NNNATCHMSA-N. The full InChI is InChI=1S/C16H25N5O3.C2HF3O2/c1-19-11-17-15(18-19)16(22)21-3-2-13-12(8-21)10-24-14(13)9-20-4-6-23-7-5-20;3-2(4,5)1(6)7/h11-14H,2-10H2,1H3;(H,6,7)/t12-,13-,14+;/m1./s1.
What are the key properties of [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,7aR)-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).