methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C23H31F3N2O4S — CID 118737433

IUPACmethyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]23
InChIInChI=1S/C23H31F3N2O4S/c1-32-21(29)8-2-7-20-19-6-4-14-27-13-3-5-16(22(19)27)15-28(20)33(30,31)18-11-9-17(10-12-18)23(24,25)26/h9-12,16,19-20,22H,2-8,13-15H2,1H3/t16-,19+,20+,22-/m0/s1
InChIKeyFZCOYRDBMMOMTA-DQMRONCHSA-N
MW488.57 g/mol
LogP3.91
Rot. Bonds6

About methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 118737433) has the molecular formula C23H31F3N2O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID118737433
Molecular FormulaC23H31F3N2O4S
Molecular Weight488.57 g/mol
Exact Mass488.20
IUPAC Namemethyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]23
InChIInChI=1S/C23H31F3N2O4S/c1-32-21(29)8-2-7-20-19-6-4-14-27-13-3-5-16(22(19)27)15-28(20)33(30,31)18-11-9-17(10-12-18)23(24,25)26/h9-12,16,19-20,22H,2-8,13-15H2,1H3/t16-,19+,20+,22-/m0/s1
InChIKeyFZCOYRDBMMOMTA-DQMRONCHSA-N
XLogP3.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 118737433) is methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]23.
What is the InChIKey of methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is FZCOYRDBMMOMTA-DQMRONCHSA-N. The full InChI is InChI=1S/C23H31F3N2O4S/c1-32-21(29)8-2-7-20-19-6-4-14-27-13-3-5-16(22(19)27)15-28(20)33(30,31)18-11-9-17(10-12-18)23(24,25)26/h9-12,16,19-20,22H,2-8,13-15H2,1H3/t16-,19+,20+,22-/m0/s1.
What are the key properties of methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 488.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S,6R,9S,13S)-7-[4-(trifluoromethyl)phenyl]sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 118737433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).