CID 135034210

C36H36F3N3O6 — CID 135034210

IUPAC—
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccc(C)cc32)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccc(C)cc12
InChIInChI=1S/C36H36F3N3O6/c1-7-47-29(43)27-28(36(37,38)39)40-35(24-18-21(3)13-15-25(24)41(31(35)45)19-22-11-9-8-10-12-22)34(27)23-17-20(2)14-16-26(23)42(30(34)44)32(46)48-33(4,5)6/h8-18,27-28,40H,7,19H2,1-6H3/t27-,28-,34+,35-/m1/s1
InChIKeyFJQQDBJTXRHNTD-KNVFFGKRSA-N
MW663.69 g/mol
LogP5.98
Rot. Bonds4

About CID 135034210

CID 135034210 (PubChem CID 135034210) has the molecular formula C36H36F3N3O6 and a molecular weight of 663.69 g/mol.

Molecular Properties

Compound NameCID 135034210
PubChem CID135034210
Molecular FormulaC36H36F3N3O6
Molecular Weight663.69 g/mol
Exact Mass663.26
IUPAC Name—
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccc(C)cc32)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccc(C)cc12
InChIInChI=1S/C36H36F3N3O6/c1-7-47-29(43)27-28(36(37,38)39)40-35(24-18-21(3)13-15-25(24)41(31(35)45)19-22-11-9-8-10-12-22)34(27)23-17-20(2)14-16-26(23)42(30(34)44)32(46)48-33(4,5)6/h8-18,27-28,40H,7,19H2,1-6H3/t27-,28-,34+,35-/m1/s1
InChIKeyFJQQDBJTXRHNTD-KNVFFGKRSA-N
XLogP5.98
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 135034210?
The IUPAC name of CID 135034210 (CID 135034210) is not available.
What is the SMILES notation for CID 135034210?
The canonical SMILES for CID 135034210 is CCOC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccc(C)cc32)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccc(C)cc12.
What is the InChIKey of CID 135034210?
The InChIKey is FJQQDBJTXRHNTD-KNVFFGKRSA-N. The full InChI is InChI=1S/C36H36F3N3O6/c1-7-47-29(43)27-28(36(37,38)39)40-35(24-18-21(3)13-15-25(24)41(31(35)45)19-22-11-9-8-10-12-22)34(27)23-17-20(2)14-16-26(23)42(30(34)44)32(46)48-33(4,5)6/h8-18,27-28,40H,7,19H2,1-6H3/t27-,28-,34+,35-/m1/s1.
What are the key properties of CID 135034210?
CID 135034210 has a molecular weight of 663.69 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135034210 is sourced from PubChem (CID 135034210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).