CID 90655341

C37H29F2N3O3 — CID 90655341

IUPAC—
SMILESC=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)C2(C1)C(c1ccccc1F)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C37H29F2N3O3/c1-2-31(43)42-21-25(20-24-14-6-9-17-28(24)38)34(44)36(22-42)32(26-15-7-10-18-29(26)39)33(23-12-4-3-5-13-23)41-37(36)27-16-8-11-19-30(27)40-35(37)45/h2-20,32-33,41H,1,21-22H2,(H,40,45)/b25-20+
InChIKeyWKRARQQHTGIAMB-LKUDQCMESA-N
MW601.65 g/mol
LogP5.91
Rot. Bonds4

About CID 90655341

CID 90655341 (PubChem CID 90655341) has the molecular formula C37H29F2N3O3 and a molecular weight of 601.65 g/mol.

Molecular Properties

Compound NameCID 90655341
PubChem CID90655341
Molecular FormulaC37H29F2N3O3
Molecular Weight601.65 g/mol
Exact Mass601.22
IUPAC Name—
SMILESC=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)C2(C1)C(c1ccccc1F)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C37H29F2N3O3/c1-2-31(43)42-21-25(20-24-14-6-9-17-28(24)38)34(44)36(22-42)32(26-15-7-10-18-29(26)39)33(23-12-4-3-5-13-23)41-37(36)27-16-8-11-19-30(27)40-35(37)45/h2-20,32-33,41H,1,21-22H2,(H,40,45)/b25-20+
InChIKeyWKRARQQHTGIAMB-LKUDQCMESA-N
XLogP5.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.91
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 90655341?
The IUPAC name of CID 90655341 (CID 90655341) is not available.
What is the SMILES notation for CID 90655341?
The canonical SMILES for CID 90655341 is C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)C2(C1)C(c1ccccc1F)C(c1ccccc1)NC21C(=O)Nc2ccccc21.
What is the InChIKey of CID 90655341?
The InChIKey is WKRARQQHTGIAMB-LKUDQCMESA-N. The full InChI is InChI=1S/C37H29F2N3O3/c1-2-31(43)42-21-25(20-24-14-6-9-17-28(24)38)34(44)36(22-42)32(26-15-7-10-18-29(26)39)33(23-12-4-3-5-13-23)41-37(36)27-16-8-11-19-30(27)40-35(37)45/h2-20,32-33,41H,1,21-22H2,(H,40,45)/b25-20+.
What are the key properties of CID 90655341?
CID 90655341 has a molecular weight of 601.65 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90655341 is sourced from PubChem (CID 90655341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).