methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate

C22H24F3NO5 — CID 59635858

IUPACmethyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@]2(C)O[C@]13CCO[C@@H]1[C@H]3[C@H]2C(=O)N1c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO5/c1-11-4-5-13(9-14(11)22(23,24)25)26-18(28)16-17-19(26)30-7-6-21(17)12(8-15(27)29-3)10-20(16,2)31-21/h4-5,9,12,16-17,19H,6-8,10H2,1-3H3/t12-,16-,17+,19+,20-,21+/m0/s1
InChIKeyZVSSBLVGJKMJCZ-MGZIXJTOSA-N
MW439.43 g/mol
LogP3.45
Rot. Bonds3

About methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate

methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate (PubChem CID 59635858) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate
PubChem CID59635858
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Namemethyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@]2(C)O[C@]13CCO[C@@H]1[C@H]3[C@H]2C(=O)N1c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO5/c1-11-4-5-13(9-14(11)22(23,24)25)26-18(28)16-17-19(26)30-7-6-21(17)12(8-15(27)29-3)10-20(16,2)31-21/h4-5,9,12,16-17,19H,6-8,10H2,1-3H3/t12-,16-,17+,19+,20-,21+/m0/s1
InChIKeyZVSSBLVGJKMJCZ-MGZIXJTOSA-N
XLogP3.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate (CID 59635858) is methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate is COC(=O)C[C@H]1C[C@]2(C)O[C@]13CCO[C@@H]1[C@H]3[C@H]2C(=O)N1c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate?
The InChIKey is ZVSSBLVGJKMJCZ-MGZIXJTOSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-11-4-5-13(9-14(11)22(23,24)25)26-18(28)16-17-19(26)30-7-6-21(17)12(8-15(27)29-3)10-20(16,2)31-21/h4-5,9,12,16-17,19H,6-8,10H2,1-3H3/t12-,16-,17+,19+,20-,21+/m0/s1.
What are the key properties of methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate?
methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate has a molecular weight of 439.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,4S,5R,8R,12S)-4-methyl-7-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetate is sourced from PubChem (CID 59635858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).