1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one

C30H33ClF3N5O2 — CID 59122561

About 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one

1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one (PubChem CID 59122561) has the molecular formula C30H33ClF3N5O2 and a molecular weight of 588.07 g/mol. Its IUPAC name is 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one
• PubChem CID: 59122561
• Molecular Formula: C30H33ClF3N5O2
• Molecular Weight: 588.07 g/mol
• Exact Mass: 587.23
• IUPAC Name: 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one
• SMILES: Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)CC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C30H33ClF3N5O2/c1-28(2,30(32,33)34)16-25(40)38-10-12-39(13-11-38)27-21-8-7-20(31)15-22(21)23(14-19-6-5-9-36-26(19)27)29(3,41)24-17-35-18-37(24)4/h5-9,14-15,17-18,27,41H,10-13,16H2,1-4H3/t27-,29-/m0/s1
• InChIKey: ZZQSLBFRNWZHQO-YTMVLYRLSA-N
• XLogP: 5.44
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.07
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one (CID 59122561) is 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one is Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)CC(C)(C)C(F)(F)F)CC2)c2ccc(Cl)cc21.

What is the InChIKey of 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one?

The InChIKey is ZZQSLBFRNWZHQO-YTMVLYRLSA-N. The full InChI is InChI=1S/C30H33ClF3N5O2/c1-28(2,30(32,33)34)16-25(40)38-10-12-39(13-11-38)27-21-8-7-20(31)15-22(21)23(14-19-6-5-9-36-26(19)27)29(3,41)24-17-35-18-37(24)4/h5-9,14-15,17-18,27,41H,10-13,16H2,1-4H3/t27-,29-/m0/s1.

What are the key properties of 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one?

1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one has a molecular weight of 588.07 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-4,4,4-trifluoro-3,3-dimethylbutan-1-one is sourced from PubChem (CID 59122561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).