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

C21H18F3N3O2 — CID 87231641

IUPACN-(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
SMILESCc1cccc2c1C1CC(NC(=O)C(F)(F)F)CCN1c1ccc(C#N)cc1O2
InChIInChI=1S/C21H18F3N3O2/c1-12-3-2-4-17-19(12)16-10-14(26-20(28)21(22,23)24)7-8-27(16)15-6-5-13(11-25)9-18(15)29-17/h2-6,9,14,16H,7-8,10H2,1H3,(H,26,28)
InChIKeyXXBWOOXVOKYMAG-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.36
Rot. Bonds1

About 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

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 (PubChem CID 87231641) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID87231641
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-(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
SMILESCc1cccc2c1C1CC(NC(=O)C(F)(F)F)CCN1c1ccc(C#N)cc1O2
InChIInChI=1S/C21H18F3N3O2/c1-12-3-2-4-17-19(12)16-10-14(26-20(28)21(22,23)24)7-8-27(16)15-6-5-13(11-25)9-18(15)29-17/h2-6,9,14,16H,7-8,10H2,1H3,(H,26,28)
InChIKeyXXBWOOXVOKYMAG-UHFFFAOYSA-N
XLogP4.36
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1C1CC(NC(=O)C(F)(F)F)CCN1c1ccc(C#N)cc1O2.
What is the InChIKey of 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?
The InChIKey is XXBWOOXVOKYMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-12-3-2-4-17-19(12)16-10-14(26-20(28)21(22,23)24)7-8-27(16)15-6-5-13(11-25)9-18(15)29-17/h2-6,9,14,16H,7-8,10H2,1H3,(H,26,28).
What are the key properties of 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?
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 has a molecular weight of 401.39 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87231641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).