CID 135034202

C34H32F3N3O6 — CID 135034202

IUPAC—
SMILESCCOC(=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/C34H32F3N3O6/c1-5-45-27(41)25-26(34(35,36)37)38-33(22-16-10-11-17-23(22)39(29(33)43)19-20-13-7-6-8-14-20)32(25)21-15-9-12-18-24(21)40(28(32)42)30(44)46-31(2,3)4/h6-18,25-26,38H,5,19H2,1-4H3/t25-,26-,32+,33-/m1/s1
InChIKeySXEFZEHCCYMVLI-GQWBKNFGSA-N
MW635.64 g/mol
LogP5.36
Rot. Bonds4

About CID 135034202

CID 135034202 (PubChem CID 135034202) has the molecular formula C34H32F3N3O6 and a molecular weight of 635.64 g/mol.

Molecular Properties

Compound NameCID 135034202
PubChem CID135034202
Molecular FormulaC34H32F3N3O6
Molecular Weight635.64 g/mol
Exact Mass635.22
IUPAC Name—
SMILESCCOC(=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/C34H32F3N3O6/c1-5-45-27(41)25-26(34(35,36)37)38-33(22-16-10-11-17-23(22)39(29(33)43)19-20-13-7-6-8-14-20)32(25)21-15-9-12-18-24(21)40(28(32)42)30(44)46-31(2,3)4/h6-18,25-26,38H,5,19H2,1-4H3/t25-,26-,32+,33-/m1/s1
InChIKeySXEFZEHCCYMVLI-GQWBKNFGSA-N
XLogP5.36
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.64
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 135034202?
The IUPAC name of CID 135034202 (CID 135034202) is not available.
What is the SMILES notation for CID 135034202?
The canonical SMILES for CID 135034202 is CCOC(=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 135034202?
The InChIKey is SXEFZEHCCYMVLI-GQWBKNFGSA-N. The full InChI is InChI=1S/C34H32F3N3O6/c1-5-45-27(41)25-26(34(35,36)37)38-33(22-16-10-11-17-23(22)39(29(33)43)19-20-13-7-6-8-14-20)32(25)21-15-9-12-18-24(21)40(28(32)42)30(44)46-31(2,3)4/h6-18,25-26,38H,5,19H2,1-4H3/t25-,26-,32+,33-/m1/s1.
What are the key properties of CID 135034202?
CID 135034202 has a molecular weight of 635.64 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135034202 is sourced from PubChem (CID 135034202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).