(17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide

C25H24F3N5O4 — CID 156831414

IUPAC(17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide
SMILESCNC(=O)c1ccc2cc1Nc1nc(ncc1C(F)(F)F)Nc1ccc(c(OC)c1)OC/C=C\CCO2
InChIInChI=1S/C25H24F3N5O4/c1-29-23(34)17-8-7-16-13-19(17)32-22-18(25(26,27)28)14-30-24(33-22)31-15-6-9-20(21(12-15)35-2)37-11-5-3-4-10-36-16/h3,5-9,12-14H,4,10-11H2,1-2H3,(H,29,34)(H2,30,31,32,33)/b5-3-
InChIKeyYVBKRXXQXCEOOJ-HYXAFXHYSA-N
MW515.49 g/mol
LogP5.07
Rot. Bonds2

About (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide

(17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide (PubChem CID 156831414) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide.

Molecular Properties

Compound Name(17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide
PubChem CID156831414
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Name(17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide
SMILESCNC(=O)c1ccc2cc1Nc1nc(ncc1C(F)(F)F)Nc1ccc(c(OC)c1)OC/C=C\CCO2
InChIInChI=1S/C25H24F3N5O4/c1-29-23(34)17-8-7-16-13-19(17)32-22-18(25(26,27)28)14-30-24(33-22)31-15-6-9-20(21(12-15)35-2)37-11-5-3-4-10-36-16/h3,5-9,12-14H,4,10-11H2,1-2H3,(H,29,34)(H2,30,31,32,33)/b5-3-
InChIKeyYVBKRXXQXCEOOJ-HYXAFXHYSA-N
XLogP5.07
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide with MolForge

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Related Compounds

23-methoxy-N-methyl-6-(trifluoromethyl)-14,21-dioxa-2,4,8,28-tetrazatetracyclo[20.3.1.13,7.19,13]octacosa-1(26),3,5,7(28),9,11,13(27),22,24-nonaene-10-carboxamide
CID 156831408
10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide
CID 130370723
methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate
CID 67475713
10-ethoxy-14-methoxy-N,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide
CID 130370883
(7R,10S)-10-ethoxy-14-methoxy-N,7-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide
CID 140618256
(8R)-10-ethoxy-14-methoxy-N,8-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide
CID 118368987
(10R)-14-methoxy-N,7,7-trimethyl-10-oxo-10-propyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide
CID 140618233
methyl 3-[[(19Z)-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),11,13,19,25(29),26-decaene-13-carbonyl]amino]propanoate
CID 54673322
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
CID 25071287
(10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide
CID 140618218
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
[4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid
CID 67480466

Frequently Asked Questions

What is the IUPAC name of (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide?
The IUPAC name of (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide (CID 156831414) is (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide.
What is the SMILES notation for (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide?
The canonical SMILES for (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide is CNC(=O)c1ccc2cc1Nc1nc(ncc1C(F)(F)F)Nc1ccc(c(OC)c1)OC/C=C\CCO2.
What is the InChIKey of (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide?
The InChIKey is YVBKRXXQXCEOOJ-HYXAFXHYSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-29-23(34)17-8-7-16-13-19(17)32-22-18(25(26,27)28)14-30-24(33-22)31-15-6-9-20(21(12-15)35-2)37-11-5-3-4-10-36-16/h3,5-9,12-14H,4,10-11H2,1-2H3,(H,29,34)(H2,30,31,32,33)/b5-3-.
What are the key properties of (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide?
(17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 5.07, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z)-22-methoxy-N-methyl-6-(trifluoromethyl)-14,20-dioxa-2,4,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3,5,7(27),9,11,13(26),17,21,24-decaene-10-carboxamide is sourced from PubChem (CID 156831414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).