3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C24H31F6N3O5 — CID 127022662

IUPAC3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)C[C@H]1OC[C@@H]2CCN(Cc3cccc(C#N)c3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O.2C2HF3O2/c1-15(2)22(3)13-20-19-12-23(8-7-18(19)14-24-20)11-17-6-4-5-16(9-17)10-21;2*3-2(4,5)1(6)7/h4-6,9,15,18-20H,7-8,11-14H2,1-3H3;2*(H,6,7)/t18-,19-,20+;;/m0../s1
InChIKeyZSNICTYSMYIASM-ZLARAOTRSA-N
MW555.52 g/mol
LogP4.00
Rot. Bonds5

About 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022662) has the molecular formula C24H31F6N3O5 and a molecular weight of 555.52 g/mol. Its IUPAC name is 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022662
Molecular FormulaC24H31F6N3O5
Molecular Weight555.52 g/mol
Exact Mass555.22
IUPAC Name3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)C[C@H]1OC[C@@H]2CCN(Cc3cccc(C#N)c3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O.2C2HF3O2/c1-15(2)22(3)13-20-19-12-23(8-7-18(19)14-24-20)11-17-6-4-5-16(9-17)10-21;2*3-2(4,5)1(6)7/h4-6,9,15,18-20H,7-8,11-14H2,1-3H3;2*(H,6,7)/t18-,19-,20+;;/m0../s1
InChIKeyZSNICTYSMYIASM-ZLARAOTRSA-N
XLogP4.00
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 127022662) is 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)C[C@H]1OC[C@@H]2CCN(Cc3cccc(C#N)c3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZSNICTYSMYIASM-ZLARAOTRSA-N. The full InChI is InChI=1S/C20H29N3O.2C2HF3O2/c1-15(2)22(3)13-20-19-12-23(8-7-18(19)14-24-20)11-17-6-4-5-16(9-17)10-21;2*3-2(4,5)1(6)7/h4-6,9,15,18-20H,7-8,11-14H2,1-3H3;2*(H,6,7)/t18-,19-,20+;;/m0../s1.
What are the key properties of 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).