CID 25147567

C35H29F2N3O2 — CID 25147567

IUPAC—
SMILESCN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C35H29F2N3O2/c1-40-20-25(19-22-11-15-26(36)16-12-22)32(41)34(21-40)30(23-13-17-27(37)18-14-23)31(24-7-3-2-4-8-24)39-35(34)28-9-5-6-10-29(28)38-33(35)42/h2-19,30-31,39H,20-21H2,1H3,(H,38,42)/b25-19+/t30-,31-,34-,35-/m0/s1
InChIKeySAZPOOODIYCHTC-JPAHBIMWSA-N
MW561.63 g/mol
LogP5.82
Rot. Bonds3

About CID 25147567

CID 25147567 (PubChem CID 25147567) has the molecular formula C35H29F2N3O2 and a molecular weight of 561.63 g/mol.

Molecular Properties

Compound NameCID 25147567
PubChem CID25147567
Molecular FormulaC35H29F2N3O2
Molecular Weight561.63 g/mol
Exact Mass561.22
IUPAC Name—
SMILESCN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C35H29F2N3O2/c1-40-20-25(19-22-11-15-26(36)16-12-22)32(41)34(21-40)30(23-13-17-27(37)18-14-23)31(24-7-3-2-4-8-24)39-35(34)28-9-5-6-10-29(28)38-33(35)42/h2-19,30-31,39H,20-21H2,1H3,(H,38,42)/b25-19+/t30-,31-,34-,35-/m0/s1
InChIKeySAZPOOODIYCHTC-JPAHBIMWSA-N
XLogP5.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 25147567?
The IUPAC name of CID 25147567 (CID 25147567) is not available.
What is the SMILES notation for CID 25147567?
The canonical SMILES for CID 25147567 is CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 25147567?
The InChIKey is SAZPOOODIYCHTC-JPAHBIMWSA-N. The full InChI is InChI=1S/C35H29F2N3O2/c1-40-20-25(19-22-11-15-26(36)16-12-22)32(41)34(21-40)30(23-13-17-27(37)18-14-23)31(24-7-3-2-4-8-24)39-35(34)28-9-5-6-10-29(28)38-33(35)42/h2-19,30-31,39H,20-21H2,1H3,(H,38,42)/b25-19+/t30-,31-,34-,35-/m0/s1.
What are the key properties of CID 25147567?
CID 25147567 has a molecular weight of 561.63 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25147567 is sourced from PubChem (CID 25147567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).