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

C21H19F3N4O — CID 87086478

IUPACN-[(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
SMILESCN1c2ccccc2[C@H]2C[C@@H](NC(=O)C(F)(F)F)CCN2c2ccc(C#N)cc21
InChIInChI=1S/C21H19F3N4O/c1-27-16-5-3-2-4-15(16)18-11-14(26-20(29)21(22,23)24)8-9-28(18)17-7-6-13(12-25)10-19(17)27/h2-7,10,14,18H,8-9,11H2,1H3,(H,26,29)/t14-,18+/m0/s1
InChIKeyKXBIHRCKTUJFND-KBXCAEBGSA-N
MW400.40 g/mol
LogP4.03
Rot. Bonds1

About 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

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 (PubChem CID 87086478) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87086478
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC NameN-[(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
SMILESCN1c2ccccc2[C@H]2C[C@@H](NC(=O)C(F)(F)F)CCN2c2ccc(C#N)cc21
InChIInChI=1S/C21H19F3N4O/c1-27-16-5-3-2-4-15(16)18-11-14(26-20(29)21(22,23)24)8-9-28(18)17-7-6-13(12-25)10-19(17)27/h2-7,10,14,18H,8-9,11H2,1H3,(H,26,29)/t14-,18+/m0/s1
InChIKeyKXBIHRCKTUJFND-KBXCAEBGSA-N
XLogP4.03
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1c2ccccc2[C@H]2C[C@@H](NC(=O)C(F)(F)F)CCN2c2ccc(C#N)cc21.
What is the InChIKey of 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?
The InChIKey is KXBIHRCKTUJFND-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-27-16-5-3-2-4-15(16)18-11-14(26-20(29)21(22,23)24)8-9-28(18)17-7-6-13(12-25)10-19(17)27/h2-7,10,14,18H,8-9,11H2,1H3,(H,26,29)/t14-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 400.40 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87086478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).