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

C30H36F3N3O4 — CID 56835362

About 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

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 (PubChem CID 56835362) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 56835362
• Molecular Formula: C30H36F3N3O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.27
• IUPAC Name: 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
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
• InChI: InChI=1S/C30H36F3N3O4/c1-19-15-36(20(2)17-37)29(39)28-27(23-11-7-8-12-24(23)35(28)4)22-10-6-5-9-21(22)18-40-25(19)16-34(3)26(38)13-14-30(31,32)33/h5-12,19-20,25,37H,13-18H2,1-4H3/t19-,20+,25+/m0/s1
• InChIKey: RDYUFLZMPZQAJV-WZOHSFFVSA-N
• XLogP: 5.00
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O.

What is the InChIKey of 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?

The InChIKey is RDYUFLZMPZQAJV-WZOHSFFVSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c1-19-15-36(20(2)17-37)29(39)28-27(23-11-7-8-12-24(23)35(28)4)22-10-6-5-9-21(22)18-40-25(19)16-34(3)26(38)13-14-30(31,32)33/h5-12,19-20,25,37H,13-18H2,1-4H3/t19-,20+,25+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 559.63 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 56835362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).