2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide

C25H29F3N2O2S2 — CID 46179515

IUPAC2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC(c1ccccc1)C1(N2CCSCC2)CCC1
InChIInChI=1S/C25H29F3N2O2S2/c1-32-19-15-18(25(26,27)28)16-20(33-2)21(19)23(31)29-22(17-7-4-3-5-8-17)24(9-6-10-24)30-11-13-34-14-12-30/h3-5,7-8,15-16,22H,6,9-14H2,1-2H3,(H,29,31)
InChIKeyUDBJMXWVOXPGNL-UHFFFAOYSA-N
MW510.65 g/mol
LogP5.88
Rot. Bonds7

About 2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide

2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide (PubChem CID 46179515) has the molecular formula C25H29F3N2O2S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide
PubChem CID46179515
Molecular FormulaC25H29F3N2O2S2
Molecular Weight510.65 g/mol
Exact Mass510.16
IUPAC Name2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC(c1ccccc1)C1(N2CCSCC2)CCC1
InChIInChI=1S/C25H29F3N2O2S2/c1-32-19-15-18(25(26,27)28)16-20(33-2)21(19)23(31)29-22(17-7-4-3-5-8-17)24(9-6-10-24)30-11-13-34-14-12-30/h3-5,7-8,15-16,22H,6,9-14H2,1-2H3,(H,29,31)
InChIKeyUDBJMXWVOXPGNL-UHFFFAOYSA-N
XLogP5.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide (CID 46179515) is 2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC(c1ccccc1)C1(N2CCSCC2)CCC1.
What is the InChIKey of 2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is UDBJMXWVOXPGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2S2/c1-32-19-15-18(25(26,27)28)16-20(33-2)21(19)23(31)29-22(17-7-4-3-5-8-17)24(9-6-10-24)30-11-13-34-14-12-30/h3-5,7-8,15-16,22H,6,9-14H2,1-2H3,(H,29,31).
What are the key properties of 2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide?
2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 510.65 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methylsulfanyl-N-[phenyl-(1-thiomorpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46179515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).