(3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine

C23H24F6N2O — CID 163596109

IUPAC(3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine
SMILESC[C@@H](OC[C@@]12CC[C@H](N)CN1Cc1ccccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N2O/c1-14(16-8-17(22(24,25)26)10-18(9-16)23(27,28)29)32-13-21-7-6-19(30)12-31(21)11-15-4-2-3-5-20(15)21/h2-5,8-10,14,19H,6-7,11-13,30H2,1H3/t14-,19+,21-/m1/s1
InChIKeyGTOHFZLSDPVHJN-XWRIVVANSA-N
MW458.45 g/mol
LogP5.63
Rot. Bonds4

About (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine

(3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine (PubChem CID 163596109) has the molecular formula C23H24F6N2O and a molecular weight of 458.45 g/mol. Its IUPAC name is (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine.

Molecular Properties

Compound Name(3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine
PubChem CID163596109
Molecular FormulaC23H24F6N2O
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Name(3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine
SMILESC[C@@H](OC[C@@]12CC[C@H](N)CN1Cc1ccccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N2O/c1-14(16-8-17(22(24,25)26)10-18(9-16)23(27,28)29)32-13-21-7-6-19(30)12-31(21)11-15-4-2-3-5-20(15)21/h2-5,8-10,14,19H,6-7,11-13,30H2,1H3/t14-,19+,21-/m1/s1
InChIKeyGTOHFZLSDPVHJN-XWRIVVANSA-N
XLogP5.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine?
The IUPAC name of (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine (CID 163596109) is (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine.
What is the SMILES notation for (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine?
The canonical SMILES for (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine is C[C@@H](OC[C@@]12CC[C@H](N)CN1Cc1ccccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine?
The InChIKey is GTOHFZLSDPVHJN-XWRIVVANSA-N. The full InChI is InChI=1S/C23H24F6N2O/c1-14(16-8-17(22(24,25)26)10-18(9-16)23(27,28)29)32-13-21-7-6-19(30)12-31(21)11-15-4-2-3-5-20(15)21/h2-5,8-10,14,19H,6-7,11-13,30H2,1H3/t14-,19+,21-/m1/s1.
What are the key properties of (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine?
(3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine has a molecular weight of 458.45 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10bS)-10b-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-3-amine is sourced from PubChem (CID 163596109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).