(3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)

C23H30F6N2O4 — CID 155845595

IUPAC(3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(CC3CC3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2.2C2HF3O2/c1-13(2)20(3)19-16-7-5-4-6-15(16)17-11-21(12-18(17)19)10-14-8-9-14;2*3-2(4,5)1(6)7/h4-7,13-14,17-19H,8-12H2,1-3H3;2*(H,6,7)/t17-,18-,19-;;/m0../s1
InChIKeyLWSHLWDCNZFBJI-KXJNLPJSSA-N
MW512.49 g/mol
LogP4.77
Rot. Bonds4

About (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)

(3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845595) has the molecular formula C23H30F6N2O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845595
Molecular FormulaC23H30F6N2O4
Molecular Weight512.49 g/mol
Exact Mass512.21
IUPAC Name(3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(CC3CC3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2.2C2HF3O2/c1-13(2)20(3)19-16-7-5-4-6-15(16)17-11-21(12-18(17)19)10-14-8-9-14;2*3-2(4,5)1(6)7/h4-7,13-14,17-19H,8-12H2,1-3H3;2*(H,6,7)/t17-,18-,19-;;/m0../s1
InChIKeyLWSHLWDCNZFBJI-KXJNLPJSSA-N
XLogP4.77
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155845595) is (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(CC3CC3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LWSHLWDCNZFBJI-KXJNLPJSSA-N. The full InChI is InChI=1S/C19H28N2.2C2HF3O2/c1-13(2)20(3)19-16-7-5-4-6-15(16)17-11-21(12-18(17)19)10-14-8-9-14;2*3-2(4,5)1(6)7/h4-7,13-14,17-19H,8-12H2,1-3H3;2*(H,6,7)/t17-,18-,19-;;/m0../s1.
What are the key properties of (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
(3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 512.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).