CID 135034206

C33H30F3N3O6 — CID 135034206

IUPAC—
SMILESCOC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C33H30F3N3O6/c1-30(2,3)45-29(43)39-23-17-11-8-14-20(23)31(27(39)41)24(26(40)44-4)25(33(34,35)36)37-32(31)21-15-9-10-16-22(21)38(28(32)42)18-19-12-6-5-7-13-19/h5-17,24-25,37H,18H2,1-4H3/t24-,25-,31+,32-/m1/s1
InChIKeyYFCLOBDSZZVYKK-VGTXAZHUSA-N
MW621.61 g/mol
LogP4.97
Rot. Bonds3

About CID 135034206

CID 135034206 (PubChem CID 135034206) has the molecular formula C33H30F3N3O6 and a molecular weight of 621.61 g/mol.

Molecular Properties

Compound NameCID 135034206
PubChem CID135034206
Molecular FormulaC33H30F3N3O6
Molecular Weight621.61 g/mol
Exact Mass621.21
IUPAC Name—
SMILESCOC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C33H30F3N3O6/c1-30(2,3)45-29(43)39-23-17-11-8-14-20(23)31(27(39)41)24(26(40)44-4)25(33(34,35)36)37-32(31)21-15-9-10-16-22(21)38(28(32)42)18-19-12-6-5-7-13-19/h5-17,24-25,37H,18H2,1-4H3/t24-,25-,31+,32-/m1/s1
InChIKeyYFCLOBDSZZVYKK-VGTXAZHUSA-N
XLogP4.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.61
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 135034206?
The IUPAC name of CID 135034206 (CID 135034206) is not available.
What is the SMILES notation for CID 135034206?
The canonical SMILES for CID 135034206 is COC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12.
What is the InChIKey of CID 135034206?
The InChIKey is YFCLOBDSZZVYKK-VGTXAZHUSA-N. The full InChI is InChI=1S/C33H30F3N3O6/c1-30(2,3)45-29(43)39-23-17-11-8-14-20(23)31(27(39)41)24(26(40)44-4)25(33(34,35)36)37-32(31)21-15-9-10-16-22(21)38(28(32)42)18-19-12-6-5-7-13-19/h5-17,24-25,37H,18H2,1-4H3/t24-,25-,31+,32-/m1/s1.
What are the key properties of CID 135034206?
CID 135034206 has a molecular weight of 621.61 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135034206 is sourced from PubChem (CID 135034206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).