3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol

C22H25F3N2O — CID 59803360

IUPAC3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol
SMILESOCCCN[C@H]1C[C@@H]2[C@H](C1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C22H25F3N2O/c23-22(24,25)15-7-8-20-18(11-15)17-12-16(26-9-4-10-28)13-19(17)21(27-20)14-5-2-1-3-6-14/h1-3,5-8,11,16-17,19,21,26-28H,4,9-10,12-13H2/t16-,17-,19-,21+/m1/s1
InChIKeyCYZMYYWUBBWZIY-ZJSJBZJDSA-N
MW390.45 g/mol
LogP4.71
Rot. Bonds5

About 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol

3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol (PubChem CID 59803360) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol
PubChem CID59803360
Molecular FormulaC22H25F3N2O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol
SMILESOCCCN[C@H]1C[C@@H]2[C@H](C1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C22H25F3N2O/c23-22(24,25)15-7-8-20-18(11-15)17-12-16(26-9-4-10-28)13-19(17)21(27-20)14-5-2-1-3-6-14/h1-3,5-8,11,16-17,19,21,26-28H,4,9-10,12-13H2/t16-,17-,19-,21+/m1/s1
InChIKeyCYZMYYWUBBWZIY-ZJSJBZJDSA-N
XLogP4.71
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol with MolForge

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Related Compounds

(2S,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-amine
CID 143368480
[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 143069925
5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide
CID 143454367
3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-methylamino]propan-1-ol
CID 59777749
1-[2-(dimethylamino)ethyl]-3-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]urea
CID 11989793
4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 71766413
3-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 59777726
[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methanamine
CID 11989341
(4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 70801567
[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine
CID 59777920
N'-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propane-1,3-diamine
CID 58956549
(2S,4aS,5R,10bS)-2-methyl-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 59777691

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol (CID 59803360) is 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol is OCCCN[C@H]1C[C@@H]2[C@H](C1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol?
The InChIKey is CYZMYYWUBBWZIY-ZJSJBZJDSA-N. The full InChI is InChI=1S/C22H25F3N2O/c23-22(24,25)15-7-8-20-18(11-15)17-12-16(26-9-4-10-28)13-19(17)21(27-20)14-5-2-1-3-6-14/h1-3,5-8,11,16-17,19,21,26-28H,4,9-10,12-13H2/t16-,17-,19-,21+/m1/s1.
What are the key properties of 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol?
3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol has a molecular weight of 390.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3aR,4R,9bS)-4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 59803360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).