N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide

C21H19F3N2O3 — CID 87537741

IUPACN-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide
SMILESCC(=O)c1cccc2c1N1CCCC(NC(=O)C(F)(F)F)C1c1ccccc1O2
InChIInChI=1S/C21H19F3N2O3/c1-12(27)13-7-4-10-17-19(13)26-11-5-8-15(25-20(28)21(22,23)24)18(26)14-6-2-3-9-16(14)29-17/h2-4,6-7,9-10,15,18H,5,8,11H2,1H3,(H,25,28)
InChIKeyBKMGRBUWKMJIOY-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.38
Rot. Bonds2

About N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide

N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide (PubChem CID 87537741) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide
PubChem CID87537741
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC NameN-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide
SMILESCC(=O)c1cccc2c1N1CCCC(NC(=O)C(F)(F)F)C1c1ccccc1O2
InChIInChI=1S/C21H19F3N2O3/c1-12(27)13-7-4-10-17-19(13)26-11-5-8-15(25-20(28)21(22,23)24)18(26)14-6-2-3-9-16(14)29-17/h2-4,6-7,9-10,15,18H,5,8,11H2,1H3,(H,25,28)
InChIKeyBKMGRBUWKMJIOY-UHFFFAOYSA-N
XLogP4.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537412
N-[(6S,7S)-18-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537322
2,2,2-trifluoro-N-[(7R)-17-fluoro-18-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]acetamide
CID 143649656
N-[(6S,7R)-19-cyano-17-fluoro-18-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 143649662
N-[(6R,7S)-18-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537740
N-[(6R,7R)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 86599857
[(6S,7S)-18-chloro-6-[(2,2,2-trifluoroacetyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]carbamic acid
CID 90835882
N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537105
N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 86619616
N-[(6S,7R)-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 24852429
chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68674076
N-[(6S,7R)-19-chloro-18-cyano-9,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]acetamide
CID 59706278

Frequently Asked Questions

What is the IUPAC name of N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide (CID 87537741) is N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide is CC(=O)c1cccc2c1N1CCCC(NC(=O)C(F)(F)F)C1c1ccccc1O2.
What is the InChIKey of N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide?
The InChIKey is BKMGRBUWKMJIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-12(27)13-7-4-10-17-19(13)26-11-5-8-15(25-20(28)21(22,23)24)18(26)14-6-2-3-9-16(14)29-17/h2-4,6-7,9-10,15,18H,5,8,11H2,1H3,(H,25,28).
What are the key properties of N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide?
N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide has a molecular weight of 404.39 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87537741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).