[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

C26H25F3N2OS — CID 71086118

IUPAC[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccc(C(F)(F)F)cc2)n1)N1CC[C@H](c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C26H25F3N2OS/c27-26(28,29)19-12-10-18(11-13-19)24-30-22(16-33-24)25(32)31-15-14-20(17-6-2-1-3-7-17)21-8-4-5-9-23(21)31/h1-3,6-7,10-13,16,20-21,23H,4-5,8-9,14-15H2/t20-,21-,23-/m1/s1
InChIKeyJMMFDTAWJXCRPP-MQSCRBSSSA-N
MW470.56 g/mol
LogP7.02
Rot. Bonds3

About [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (PubChem CID 71086118) has the molecular formula C26H25F3N2OS and a molecular weight of 470.56 g/mol. Its IUPAC name is [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
PubChem CID71086118
Molecular FormulaC26H25F3N2OS
Molecular Weight470.56 g/mol
Exact Mass470.16
IUPAC Name[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccc(C(F)(F)F)cc2)n1)N1CC[C@H](c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C26H25F3N2OS/c27-26(28,29)19-12-10-18(11-13-19)24-30-22(16-33-24)25(32)31-15-14-20(17-6-2-1-3-7-17)21-8-4-5-9-23(21)31/h1-3,6-7,10-13,16,20-21,23H,4-5,8-9,14-15H2/t20-,21-,23-/m1/s1
InChIKeyJMMFDTAWJXCRPP-MQSCRBSSSA-N
XLogP7.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (CID 71086118) is [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is O=C(c1csc(-c2ccc(C(F)(F)F)cc2)n1)N1CC[C@H](c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is JMMFDTAWJXCRPP-MQSCRBSSSA-N. The full InChI is InChI=1S/C26H25F3N2OS/c27-26(28,29)19-12-10-18(11-13-19)24-30-22(16-33-24)25(32)31-15-14-20(17-6-2-1-3-7-17)21-8-4-5-9-23(21)31/h1-3,6-7,10-13,16,20-21,23H,4-5,8-9,14-15H2/t20-,21-,23-/m1/s1.
What are the key properties of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 470.56 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 71086118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).