4,4,4-trifluoro-N-[[(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]-N-methylbutanamide

C27H33F3N2O4 — CID 54637817

IUPAC4,4,4-trifluoro-N-[[(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]-N-methylbutanamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)CCC(F)(F)F
InChIInChI=1S/C27H33F3N2O4/c1-18-14-32(19(2)16-33)26(35)23-11-7-6-10-22(23)21-9-5-4-8-20(21)17-36-24(18)15-31(3)25(34)12-13-27(28,29)30/h4-11,18-19,24,33H,12-17H2,1-3H3/t18-,19-,24+/m0/s1
InChIKeyVGVIGMMHZQAXDN-AXHZCLLHSA-N
MW506.57 g/mol
LogP4.51
Rot. Bonds6

About 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide

4,4,4-trifluoro-N-[[(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]-N-methylbutanamide (PubChem CID 54637817) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[[(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]-N-methylbutanamide
PubChem CID54637817
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name4,4,4-trifluoro-N-[[(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]-N-methylbutanamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)CCC(F)(F)F
InChIInChI=1S/C27H33F3N2O4/c1-18-14-32(19(2)16-33)26(35)23-11-7-6-10-22(23)21-9-5-4-8-20(21)17-36-24(18)15-31(3)25(34)12-13-27(28,29)30/h4-11,18-19,24,33H,12-17H2,1-3H3/t18-,19-,24+/m0/s1
InChIKeyVGVIGMMHZQAXDN-AXHZCLLHSA-N
XLogP4.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide with MolForge

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Related Compounds

3-(dimethylamino)-N-[[(10R,11R)-13-[(2R)-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]-N-methylpropanamide
CID 56835236
4,4,4-trifluoro-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbutanamide
CID 54637708
4,4,4-trifluoro-N-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbutanamide
CID 54637709
4,4,4-trifluoro-N-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbutanamide
CID 56835362
methyl N-[[(10S,11R)-13-[(2R)-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]-N-methylcarbamate
CID 54638094
N-[[(10R,11R)-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]-N-methylcyclopropanecarboxamide
CID 56835287
1-[[(10R,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-[(2R)-3-methylbutan-2-yl]urea
CID 56835275
1-[[(10S,11R)-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-phenylurea
CID 54638204
N-[[(10R,11R)-13-[(2R)-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]-N-methylpyridine-4-carboxamide
CID 56835559
N-[[(10S,11R)-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]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide
CID 71759468
(2S)-2-(dimethylamino)-N-[[(10R,11R)-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]-N-methyl-3-phenylpropanamide
CID 56835506
(2S)-N-[[(10S,11R)-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]-2-methoxy-N-methyl-2-phenylacetamide
CID 54637644

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide?
The IUPAC name of 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide (CID 54637817) is 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide?
The InChIKey is VGVIGMMHZQAXDN-AXHZCLLHSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-18-14-32(19(2)16-33)26(35)23-11-7-6-10-22(23)21-9-5-4-8-20(21)17-36-24(18)15-31(3)25(34)12-13-27(28,29)30/h4-11,18-19,24,33H,12-17H2,1-3H3/t18-,19-,24+/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide?
4,4,4-trifluoro-N-[[(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]-N-methylbutanamide has a molecular weight of 506.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide is sourced from PubChem (CID 54637817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).