CID 135034381

C34H31F4N3O6 — CID 135034381

IUPAC—
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C34H31F4N3O6/c1-5-46-27(42)25-26(34(36,37)38)39-33(22-17-20(35)15-16-23(22)40(29(33)44)18-19-11-7-6-8-12-19)32(25)21-13-9-10-14-24(21)41(28(32)43)30(45)47-31(2,3)4/h6-17,25-26,39H,5,18H2,1-4H3/t25-,26-,32+,33-/m1/s1
InChIKeyDUSSENBIBNGSFX-GQWBKNFGSA-N
MW653.63 g/mol
LogP5.50
Rot. Bonds4

About CID 135034381

CID 135034381 (PubChem CID 135034381) has the molecular formula C34H31F4N3O6 and a molecular weight of 653.63 g/mol.

Molecular Properties

Compound NameCID 135034381
PubChem CID135034381
Molecular FormulaC34H31F4N3O6
Molecular Weight653.63 g/mol
Exact Mass653.21
IUPAC Name—
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C34H31F4N3O6/c1-5-46-27(42)25-26(34(36,37)38)39-33(22-17-20(35)15-16-23(22)40(29(33)44)18-19-11-7-6-8-12-19)32(25)21-13-9-10-14-24(21)41(28(32)43)30(45)47-31(2,3)4/h6-17,25-26,39H,5,18H2,1-4H3/t25-,26-,32+,33-/m1/s1
InChIKeyDUSSENBIBNGSFX-GQWBKNFGSA-N
XLogP5.50
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 135034381?
The IUPAC name of CID 135034381 (CID 135034381) is not available.
What is the SMILES notation for CID 135034381?
The canonical SMILES for CID 135034381 is CCOC(=O)[C@H]1[C@H](C(F)(F)F)N[C@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12.
What is the InChIKey of CID 135034381?
The InChIKey is DUSSENBIBNGSFX-GQWBKNFGSA-N. The full InChI is InChI=1S/C34H31F4N3O6/c1-5-46-27(42)25-26(34(36,37)38)39-33(22-17-20(35)15-16-23(22)40(29(33)44)18-19-11-7-6-8-12-19)32(25)21-13-9-10-14-24(21)41(28(32)43)30(45)47-31(2,3)4/h6-17,25-26,39H,5,18H2,1-4H3/t25-,26-,32+,33-/m1/s1.
What are the key properties of CID 135034381?
CID 135034381 has a molecular weight of 653.63 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135034381 is sourced from PubChem (CID 135034381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).