[(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C19H23F3N2O2 — CID 59285624

IUPAC[(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CC[C@](O)(C2CC2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H23F3N2O2/c20-19(21,22)16-8-5-12(11-23-16)17(25)24-10-9-18(26,13-6-7-13)14-3-1-2-4-15(14)24/h5,8,11,13-15,26H,1-4,6-7,9-10H2/t14-,15+,18-/m0/s1
InChIKeyXDEJJASSBSYWON-DAYGRLMNSA-N
MW368.40 g/mol
LogP3.65
Rot. Bonds2

About [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59285624) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59285624
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name[(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CC[C@](O)(C2CC2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H23F3N2O2/c20-19(21,22)16-8-5-12(11-23-16)17(25)24-10-9-18(26,13-6-7-13)14-3-1-2-4-15(14)24/h5,8,11,13-15,26H,1-4,6-7,9-10H2/t14-,15+,18-/m0/s1
InChIKeyXDEJJASSBSYWON-DAYGRLMNSA-N
XLogP3.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 59285624) is [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CC[C@](O)(C2CC2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is XDEJJASSBSYWON-DAYGRLMNSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c20-19(21,22)16-8-5-12(11-23-16)17(25)24-10-9-18(26,13-6-7-13)14-3-1-2-4-15(14)24/h5,8,11,13-15,26H,1-4,6-7,9-10H2/t14-,15+,18-/m0/s1.
What are the key properties of [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 368.40 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aR)-4-cyclopropyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59285624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).