methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate

C28H32F3N5O5 — CID 67475804

IUPACmethyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate
SMILESCOC(=O)c1ccc2cc1OCCCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
InChIInChI=1S/C28H32F3N5O5/c1-38-24(37)22-13-10-20-16-23(22)40-15-7-5-3-2-4-6-14-39-21-11-8-19(9-12-21)17-32-25-34-26(33-20)36-27(35-25)41-18-28(29,30)31/h8-13,16H,2-7,14-15,17-18H2,1H3,(H2,32,33,34,35,36)
InChIKeySXTRWZFWCMKKIC-UHFFFAOYSA-N
MW575.59 g/mol
LogP6.07
Rot. Bonds3

About methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate

methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate (PubChem CID 67475804) has the molecular formula C28H32F3N5O5 and a molecular weight of 575.59 g/mol. Its IUPAC name is methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate
PubChem CID67475804
Molecular FormulaC28H32F3N5O5
Molecular Weight575.59 g/mol
Exact Mass575.24
IUPAC Namemethyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate
SMILESCOC(=O)c1ccc2cc1OCCCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
InChIInChI=1S/C28H32F3N5O5/c1-38-24(37)22-13-10-20-16-23(22)40-15-7-5-3-2-4-6-14-39-21-11-8-19(9-12-21)17-32-25-34-26(33-20)36-27(35-25)41-18-28(29,30)31/h8-13,16H,2-7,14-15,17-18H2,1H3,(H2,32,33,34,35,36)
InChIKeySXTRWZFWCMKKIC-UHFFFAOYSA-N
XLogP6.07
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate with MolForge

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Related Compounds

2H-1-Benzopyran-2-one, 7-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenyl-
CID 79650
7-{[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino}-3-phenyl-2H-chromen-2-one
CID 634108
CID 51351899
CID 51351899
CID 51351932
CID 51351932
19-[3-(Dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
CID 51351972
CID 51351973
CID 51351973
Benzyl 22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaene-18-carboxylate
CID 51352009
2,2,2-trifluoro-N-[2-[22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-18-yl]ethyl]acetamide
CID 51352010
CID 51352011
CID 51352011
5-(2,2,2-Trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one
CID 51352012
CID 51352051
CID 51352051
CID 51352053
CID 51352053

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate?
The IUPAC name of methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate (CID 67475804) is methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate.
What is the SMILES notation for methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate?
The canonical SMILES for methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate is COC(=O)c1ccc2cc1OCCCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2.
What is the InChIKey of methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate?
The InChIKey is SXTRWZFWCMKKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O5/c1-38-24(37)22-13-10-20-16-23(22)40-15-7-5-3-2-4-6-14-39-21-11-8-19(9-12-21)17-32-25-34-26(33-20)36-27(35-25)41-18-28(29,30)31/h8-13,16H,2-7,14-15,17-18H2,1H3,(H2,32,33,34,35,36).
What are the key properties of methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate?
methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate has a molecular weight of 575.59 g/mol, XLogP of 6.07, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate is sourced from PubChem (CID 67475804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).