(10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

C28H32F3N3O5 — CID 131904125

IUPAC(10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCN1CC(=O)N[C@H]2CN(C(=O)CCC(F)(F)F)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O
InChIInChI=1S/C28H32F3N3O5/c1-33-17-25(35)32-23-16-34(27(37)10-12-28(29,30)31)13-11-24(23)38-18-20-5-3-7-22(15-20)39-21-6-2-4-19(14-21)8-9-26(33)36/h2-7,14-15,23-24H,8-13,16-18H2,1H3,(H,32,35)/t23-,24+/m0/s1
InChIKeyHTKMKSUBUOVPDK-BJKOFHAPSA-N
MW547.57 g/mol
LogP3.83
Rot. Bonds2

About (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

(10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (PubChem CID 131904125) has the molecular formula C28H32F3N3O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

Molecular Properties

Compound Name(10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
PubChem CID131904125
Molecular FormulaC28H32F3N3O5
Molecular Weight547.57 g/mol
Exact Mass547.23
IUPAC Name(10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
SMILESCN1CC(=O)N[C@H]2CN(C(=O)CCC(F)(F)F)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O
InChIInChI=1S/C28H32F3N3O5/c1-33-17-25(35)32-23-16-34(27(37)10-12-28(29,30)31)13-11-24(23)38-18-20-5-3-7-22(15-20)39-21-6-2-4-19(14-21)8-9-26(33)36/h2-7,14-15,23-24H,8-13,16-18H2,1H3,(H,32,35)/t23-,24+/m0/s1
InChIKeyHTKMKSUBUOVPDK-BJKOFHAPSA-N
XLogP3.83
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione with MolForge

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Related Compounds

(10R,15S)-13-(3-ethoxypropanoyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131922232
(10R,15S)-19-methyl-13-(3-pyridin-3-ylpropanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131939821
(10R,15S)-13-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131896169
(10R,15S)-13-(2-imidazol-1-ylacetyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131910050
N,N-dimethyl-4-[(10R,15S)-19-methyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-13-carbonyl]piperidine-1-carboxamide
CID 131945088
(10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131892772
(10R,15S)-13-(1,5-dimethylpyrazole-3-carbonyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131944304
(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131948588
(10S,15S)-13-(3-hydroxypropanoyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131894992
2,3-dimethyl-5-[(10R,15S)-19-methyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-13-carbonyl]benzenesulfonamide
CID 131914333
(10R,15S)-19-methyl-13-[5-(piperidine-1-carbonyl)-2-pyridinyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131896760
(10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131932847

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The IUPAC name of (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (CID 131904125) is (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.
What is the SMILES notation for (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The canonical SMILES for (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is CN1CC(=O)N[C@H]2CN(C(=O)CCC(F)(F)F)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O.
What is the InChIKey of (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
The InChIKey is HTKMKSUBUOVPDK-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H32F3N3O5/c1-33-17-25(35)32-23-16-34(27(37)10-12-28(29,30)31)13-11-24(23)38-18-20-5-3-7-22(15-20)39-21-6-2-4-19(14-21)8-9-26(33)36/h2-7,14-15,23-24H,8-13,16-18H2,1H3,(H,32,35)/t23-,24+/m0/s1.
What are the key properties of (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?
(10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione has a molecular weight of 547.57 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is sourced from PubChem (CID 131904125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).