CID 70871870

C45H46Cl2F3N3O5 — CID 70871870

IUPAC—
SMILESCC(C)(O)[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1
InChIInChI=1S/C45H46Cl2F3N3O5/c1-42(2,57)34-19-17-29(21-58-34)51-40(55)38-35(30-14-9-15-32(47)36(30)50)45(31-18-16-28(46)20-33(31)52-41(45)56)44(22-43(23-44,24-48)25-49)53(38)37(26-10-5-3-6-11-26)39(54)27-12-7-4-8-13-27/h3-16,18,20,29,34-35,37-39,54,57H,17,19,21-25H2,1-2H3,(H,51,55)(H,52,56)/t29-,34+,35+,37-,38-,39+,45?/m1/s1
InChIKeyXVJPJIALXQOGDF-RRHCKSKUSA-N
MW836.78 g/mol
LogP8.16
Rot. Bonds10

About CID 70871870

CID 70871870 (PubChem CID 70871870) has the molecular formula C45H46Cl2F3N3O5 and a molecular weight of 836.78 g/mol.

Molecular Properties

Compound NameCID 70871870
PubChem CID70871870
Molecular FormulaC45H46Cl2F3N3O5
Molecular Weight836.78 g/mol
Exact Mass835.28
IUPAC Name—
SMILESCC(C)(O)[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1
InChIInChI=1S/C45H46Cl2F3N3O5/c1-42(2,57)34-19-17-29(21-58-34)51-40(55)38-35(30-14-9-15-32(47)36(30)50)45(31-18-16-28(46)20-33(31)52-41(45)56)44(22-43(23-44,24-48)25-49)53(38)37(26-10-5-3-6-11-26)39(54)27-12-7-4-8-13-27/h3-16,18,20,29,34-35,37-39,54,57H,17,19,21-25H2,1-2H3,(H,51,55)(H,52,56)/t29-,34+,35+,37-,38-,39+,45?/m1/s1
InChIKeyXVJPJIALXQOGDF-RRHCKSKUSA-N
XLogP8.16
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.78
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 71465785
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Frequently Asked Questions

What is the IUPAC name of CID 70871870?
The IUPAC name of CID 70871870 (CID 70871870) is not available.
What is the SMILES notation for CID 70871870?
The canonical SMILES for CID 70871870 is CC(C)(O)[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1.
What is the InChIKey of CID 70871870?
The InChIKey is XVJPJIALXQOGDF-RRHCKSKUSA-N. The full InChI is InChI=1S/C45H46Cl2F3N3O5/c1-42(2,57)34-19-17-29(21-58-34)51-40(55)38-35(30-14-9-15-32(47)36(30)50)45(31-18-16-28(46)20-33(31)52-41(45)56)44(22-43(23-44,24-48)25-49)53(38)37(26-10-5-3-6-11-26)39(54)27-12-7-4-8-13-27/h3-16,18,20,29,34-35,37-39,54,57H,17,19,21-25H2,1-2H3,(H,51,55)(H,52,56)/t29-,34+,35+,37-,38-,39+,45?/m1/s1.
What are the key properties of CID 70871870?
CID 70871870 has a molecular weight of 836.78 g/mol, XLogP of 8.16, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70871870 is sourced from PubChem (CID 70871870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).