2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide

C27H29F4N3O2 — CID 74220987

IUPAC2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide
SMILESCC[C@]12CC[C@@](OCC(N)=O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C27H29F4N3O2/c1-2-25-10-11-26(27(29,30)31,36-16-24(32)35)14-19(25)5-3-4-17-13-23-18(12-22(17)25)15-33-34(23)21-8-6-20(28)7-9-21/h6-9,12-13,15,19H,2-5,10-11,14,16H2,1H3,(H2,32,35)/t19-,25-,26-/m0/s1
InChIKeyNJOAGPOKFLQWJU-CNVLFFCLSA-N
MW503.54 g/mol
LogP5.75
Rot. Bonds5

About 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide

2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide (PubChem CID 74220987) has the molecular formula C27H29F4N3O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide
PubChem CID74220987
Molecular FormulaC27H29F4N3O2
Molecular Weight503.54 g/mol
Exact Mass503.22
IUPAC Name2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide
SMILESCC[C@]12CC[C@@](OCC(N)=O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C27H29F4N3O2/c1-2-25-10-11-26(27(29,30)31,36-16-24(32)35)14-19(25)5-3-4-17-13-23-18(12-22(17)25)15-33-34(23)21-8-6-20(28)7-9-21/h6-9,12-13,15,19H,2-5,10-11,14,16H2,1H3,(H2,32,35)/t19-,25-,26-/m0/s1
InChIKeyNJOAGPOKFLQWJU-CNVLFFCLSA-N
XLogP5.75
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide?
The IUPAC name of 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide (CID 74220987) is 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide.
What is the SMILES notation for 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide?
The canonical SMILES for 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide is CC[C@]12CC[C@@](OCC(N)=O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide?
The InChIKey is NJOAGPOKFLQWJU-CNVLFFCLSA-N. The full InChI is InChI=1S/C27H29F4N3O2/c1-2-25-10-11-26(27(29,30)31,36-16-24(32)35)14-19(25)5-3-4-17-13-23-18(12-22(17)25)15-33-34(23)21-8-6-20(28)7-9-21/h6-9,12-13,15,19H,2-5,10-11,14,16H2,1H3,(H2,32,35)/t19-,25-,26-/m0/s1.
What are the key properties of 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide?
2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide has a molecular weight of 503.54 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5S,7S)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-yl]oxy]acetamide is sourced from PubChem (CID 74220987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).