2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide

C25H29F3N2O2S — CID 54767266

IUPAC2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN2CCCCC21
InChIInChI=1S/C25H29F3N2O2S/c1-32-19-15-18(25(26,27)28)16-20(33-2)22(19)23(31)29-24(17-9-4-3-5-10-17)12-8-14-30-13-7-6-11-21(24)30/h3-5,9-10,15-16,21H,6-8,11-14H2,1-2H3,(H,29,31)/t21?,24-/m1/s1
InChIKeyVEQWRPXCFYIVLR-MQNHUJCZSA-N
MW478.58 g/mol
LogP5.71
Rot. Bonds5

About 2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide

2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 54767266) has the molecular formula C25H29F3N2O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide
PubChem CID54767266
Molecular FormulaC25H29F3N2O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN2CCCCC21
InChIInChI=1S/C25H29F3N2O2S/c1-32-19-15-18(25(26,27)28)16-20(33-2)22(19)23(31)29-24(17-9-4-3-5-10-17)12-8-14-30-13-7-6-11-21(24)30/h3-5,9-10,15-16,21H,6-8,11-14H2,1-2H3,(H,29,31)/t21?,24-/m1/s1
InChIKeyVEQWRPXCFYIVLR-MQNHUJCZSA-N
XLogP5.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide (CID 54767266) is 2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN2CCCCC21.
What is the InChIKey of 2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is VEQWRPXCFYIVLR-MQNHUJCZSA-N. The full InChI is InChI=1S/C25H29F3N2O2S/c1-32-19-15-18(25(26,27)28)16-20(33-2)22(19)23(31)29-24(17-9-4-3-5-10-17)12-8-14-30-13-7-6-11-21(24)30/h3-5,9-10,15-16,21H,6-8,11-14H2,1-2H3,(H,29,31)/t21?,24-/m1/s1.
What are the key properties of 2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide?
2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 478.58 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methylsulfanyl-N-[(1R)-1-phenyl-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 54767266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).