(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)

C25H34F9N3O7S — CID 127023609

IUPAC(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCN(C)CC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3OS.3C2HF3O2/c1-15-3-4-17(24-15)12-22-6-5-18-16(11-22)14-23-19(18)13-21-9-7-20(2)8-10-21;3*3-2(4,5)1(6)7/h3-4,16,18-19H,5-14H2,1-2H3;3*(H,6,7)/t16-,18-,19+;;;/m1.../s1
InChIKeyWBOKMTBKUWUVMZ-YJEMHWMISA-N
MW691.61 g/mol
LogP4.04
Rot. Bonds4

About (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)

(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023609) has the molecular formula C25H34F9N3O7S and a molecular weight of 691.61 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127023609
Molecular FormulaC25H34F9N3O7S
Molecular Weight691.61 g/mol
Exact Mass691.20
IUPAC Name(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCN(C)CC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3OS.3C2HF3O2/c1-15-3-4-17(24-15)12-22-6-5-18-16(11-22)14-23-19(18)13-21-9-7-20(2)8-10-21;3*3-2(4,5)1(6)7/h3-4,16,18-19H,5-14H2,1-2H3;3*(H,6,7)/t16-,18-,19+;;;/m1.../s1
InChIKeyWBOKMTBKUWUVMZ-YJEMHWMISA-N
XLogP4.04
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.61
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 127023609) is (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCN(C)CC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WBOKMTBKUWUVMZ-YJEMHWMISA-N. The full InChI is InChI=1S/C19H31N3OS.3C2HF3O2/c1-15-3-4-17(24-15)12-22-6-5-18-16(11-22)14-23-19(18)13-21-9-7-20(2)8-10-21;3*3-2(4,5)1(6)7/h3-4,16,18-19H,5-14H2,1-2H3;3*(H,6,7)/t16-,18-,19+;;;/m1.../s1.
What are the key properties of (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 691.61 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).