CID 88851518

C25H19F6N3NaO — CID 88851518

IUPAC—
SMILESCc1oc(C(C)(C)C)c(C#N)c1-c1nc2c(C(F)(F)F)cc(-c3ccccc3C(F)(F)F)cc2[nH]1.[Na]
InChIInChI=1S/C25H19F6N3O.Na/c1-12-19(15(11-32)21(35-12)23(2,3)4)22-33-18-10-13(9-17(20(18)34-22)25(29,30)31)14-7-5-6-8-16(14)24(26,27)28;/h5-10H,1-4H3,(H,33,34);
InChIKeyVPRCTKRIWGCFQS-UHFFFAOYSA-N
MW514.43 g/mol
LogP7.62
Rot. Bonds2

About CID 88851518

CID 88851518 (PubChem CID 88851518) has the molecular formula C25H19F6N3NaO and a molecular weight of 514.43 g/mol.

Molecular Properties

Compound NameCID 88851518
PubChem CID88851518
Molecular FormulaC25H19F6N3NaO
Molecular Weight514.43 g/mol
Exact Mass514.13
IUPAC Name—
SMILESCc1oc(C(C)(C)C)c(C#N)c1-c1nc2c(C(F)(F)F)cc(-c3ccccc3C(F)(F)F)cc2[nH]1.[Na]
InChIInChI=1S/C25H19F6N3O.Na/c1-12-19(15(11-32)21(35-12)23(2,3)4)22-33-18-10-13(9-17(20(18)34-22)25(29,30)31)14-7-5-6-8-16(14)24(26,27)28;/h5-10H,1-4H3,(H,33,34);
InChIKeyVPRCTKRIWGCFQS-UHFFFAOYSA-N
XLogP7.62
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 88851518?
The IUPAC name of CID 88851518 (CID 88851518) is not available.
What is the SMILES notation for CID 88851518?
The canonical SMILES for CID 88851518 is Cc1oc(C(C)(C)C)c(C#N)c1-c1nc2c(C(F)(F)F)cc(-c3ccccc3C(F)(F)F)cc2[nH]1.[Na].
What is the InChIKey of CID 88851518?
The InChIKey is VPRCTKRIWGCFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O.Na/c1-12-19(15(11-32)21(35-12)23(2,3)4)22-33-18-10-13(9-17(20(18)34-22)25(29,30)31)14-7-5-6-8-16(14)24(26,27)28;/h5-10H,1-4H3,(H,33,34);.
What are the key properties of CID 88851518?
CID 88851518 has a molecular weight of 514.43 g/mol, XLogP of 7.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88851518 is sourced from PubChem (CID 88851518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).