[(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate

C36H30F6N2O4 — CID 11125233

IUPAC[(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@H](NC(=O)O[C@H](c1c2ccccc2c([C@@H](OC(=O)N[C@@H](C)c2ccccc2)C(F)(F)F)c2ccccc12)C(F)(F)F)c1ccccc1
InChIInChI=1S/C36H30F6N2O4/c1-21(23-13-5-3-6-14-23)43-33(45)47-31(35(37,38)39)29-25-17-9-11-19-27(25)30(28-20-12-10-18-26(28)29)32(36(40,41)42)48-34(46)44-22(2)24-15-7-4-8-16-24/h3-22,31-32H,1-2H3,(H,43,45)(H,44,46)/t21-,22-,31+,32+/m0/s1
InChIKeyVAJGZRRARBRARN-RVIHELFDSA-N
MW668.63 g/mol
LogP10.17
Rot. Bonds8

About [(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate

[(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate (PubChem CID 11125233) has the molecular formula C36H30F6N2O4 and a molecular weight of 668.63 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate
PubChem CID11125233
Molecular FormulaC36H30F6N2O4
Molecular Weight668.63 g/mol
Exact Mass668.21
IUPAC Name[(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@H](NC(=O)O[C@H](c1c2ccccc2c([C@@H](OC(=O)N[C@@H](C)c2ccccc2)C(F)(F)F)c2ccccc12)C(F)(F)F)c1ccccc1
InChIInChI=1S/C36H30F6N2O4/c1-21(23-13-5-3-6-14-23)43-33(45)47-31(35(37,38)39)29-25-17-9-11-19-27(25)30(28-20-12-10-18-26(28)29)32(36(40,41)42)48-34(46)44-22(2)24-15-7-4-8-16-24/h3-22,31-32H,1-2H3,(H,43,45)(H,44,46)/t21-,22-,31+,32+/m0/s1
InChIKeyVAJGZRRARBRARN-RVIHELFDSA-N
XLogP10.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.63
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate (CID 11125233) is [(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate is C[C@H](NC(=O)O[C@H](c1c2ccccc2c([C@@H](OC(=O)N[C@@H](C)c2ccccc2)C(F)(F)F)c2ccccc12)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate?
The InChIKey is VAJGZRRARBRARN-RVIHELFDSA-N. The full InChI is InChI=1S/C36H30F6N2O4/c1-21(23-13-5-3-6-14-23)43-33(45)47-31(35(37,38)39)29-25-17-9-11-19-27(25)30(28-20-12-10-18-26(28)29)32(36(40,41)42)48-34(46)44-22(2)24-15-7-4-8-16-24/h3-22,31-32H,1-2H3,(H,43,45)(H,44,46)/t21-,22-,31+,32+/m0/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate?
[(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate has a molecular weight of 668.63 g/mol, XLogP of 10.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate is sourced from PubChem (CID 11125233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).