1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

C31H34F3N3O4 — CID 54637756

IUPAC1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-41-28(20)17-36(3)30(40)35-27-15-9-8-14-26(27)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28+/m0/s1
InChIKeyAAENOGRDWGDRJO-YHGPEZAFSA-N
MW569.62 g/mol
LogP5.89
Rot. Bonds5

About 1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 54637756) has the molecular formula C31H34F3N3O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is 1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID54637756
Molecular FormulaC31H34F3N3O4
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC Name1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-41-28(20)17-36(3)30(40)35-27-15-9-8-14-26(27)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28+/m0/s1
InChIKeyAAENOGRDWGDRJO-YHGPEZAFSA-N
XLogP5.89
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (CID 54637756) is 1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is AAENOGRDWGDRJO-YHGPEZAFSA-N. The full InChI is InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-41-28(20)17-36(3)30(40)35-27-15-9-8-14-26(27)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28+/m0/s1.
What are the key properties of 1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 569.62 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 54637756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).