2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide

C24H29F3N2O2S — CID 46849257

IUPAC2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CN(C)CC(C)(C)C1
InChIInChI=1S/C24H29F3N2O2S/c1-22(2)13-23(15-29(3)14-22,16-9-7-6-8-10-16)28-21(30)20-18(31-4)11-17(24(25,26)27)12-19(20)32-5/h6-12H,13-15H2,1-5H3,(H,28,30)/t23-/m1/s1
InChIKeyMYRYWXNDZLSEBY-HSZRJFAPSA-N
MW466.57 g/mol
LogP5.42
Rot. Bonds5

About 2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide

2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide (PubChem CID 46849257) has the molecular formula C24H29F3N2O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide
PubChem CID46849257
Molecular FormulaC24H29F3N2O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC Name2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CN(C)CC(C)(C)C1
InChIInChI=1S/C24H29F3N2O2S/c1-22(2)13-23(15-29(3)14-22,16-9-7-6-8-10-16)28-21(30)20-18(31-4)11-17(24(25,26)27)12-19(20)32-5/h6-12H,13-15H2,1-5H3,(H,28,30)/t23-/m1/s1
InChIKeyMYRYWXNDZLSEBY-HSZRJFAPSA-N
XLogP5.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.42
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-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide?
The IUPAC name of 2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide (CID 46849257) is 2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide.
What is the SMILES notation for 2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide?
The canonical SMILES for 2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CN(C)CC(C)(C)C1.
What is the InChIKey of 2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide?
The InChIKey is MYRYWXNDZLSEBY-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H29F3N2O2S/c1-22(2)13-23(15-29(3)14-22,16-9-7-6-8-10-16)28-21(30)20-18(31-4)11-17(24(25,26)27)12-19(20)32-5/h6-12H,13-15H2,1-5H3,(H,28,30)/t23-/m1/s1.
What are the key properties of 2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide?
2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide has a molecular weight of 466.57 g/mol, XLogP of 5.42, 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-4-(trifluoromethyl)-N-[(3S)-1,5,5-trimethyl-3-phenylpiperidin-3-yl]benzamide is sourced from PubChem (CID 46849257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).