2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide

C21H20F3N3O2 — CID 87086602

IUPAC2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide
SMILESCN1c2ccccc2C2CC(NC(=O)C(F)(F)F)CCN2c2c(C=O)cccc21
InChIInChI=1S/C21H20F3N3O2/c1-26-16-7-3-2-6-15(16)18-11-14(25-20(29)21(22,23)24)9-10-27(18)19-13(12-28)5-4-8-17(19)26/h2-8,12,14,18H,9-11H2,1H3,(H,25,29)
InChIKeyUEJBSBSXLZQBOX-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.97
Rot. Bonds2

About 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide

2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide (PubChem CID 87086602) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide
PubChem CID87086602
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide
SMILESCN1c2ccccc2C2CC(NC(=O)C(F)(F)F)CCN2c2c(C=O)cccc21
InChIInChI=1S/C21H20F3N3O2/c1-26-16-7-3-2-6-15(16)18-11-14(25-20(29)21(22,23)24)9-10-27(18)19-13(12-28)5-4-8-17(19)26/h2-8,12,14,18H,9-11H2,1H3,(H,25,29)
InChIKeyUEJBSBSXLZQBOX-UHFFFAOYSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-[(5S,7R)-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]acetamide
CID 87086485
N-[(5S,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086478
(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide
CID 87086461
N-[(5S,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086774
N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086773
N-(17-cyano-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87230517
3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea
CID 87086500
N-(14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)furan-3-carboxamide
CID 66639673
2,2,2-trifluoro-N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 136514261
N-(17-cyano-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87231641
2,2,2-trifluoro-N-[1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 108933035
N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide
CID 87086517

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide (CID 87086602) is 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide is CN1c2ccccc2C2CC(NC(=O)C(F)(F)F)CCN2c2c(C=O)cccc21.
What is the InChIKey of 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide?
The InChIKey is UEJBSBSXLZQBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-26-16-7-3-2-6-15(16)18-11-14(25-20(29)21(22,23)24)9-10-27(18)19-13(12-28)5-4-8-17(19)26/h2-8,12,14,18H,9-11H2,1H3,(H,25,29).
What are the key properties of 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide?
2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide has a molecular weight of 403.40 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide is sourced from PubChem (CID 87086602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).