CID 174030301

C24H19BF5N3O5 — CID 174030301

IUPAC—
SMILES[B]C1(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(OC)cc4C(F)(F)F)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C24H19BF5N3O5/c1-38-14-3-5-16(17(9-14)24(28,29)30)23(26,27)21(37)31-10-12-2-4-15-13(8-12)11-33(19(15)35)22(25)7-6-18(34)32-20(22)36/h2-5,8-9H,6-7,10-11H2,1H3,(H,31,37)(H,32,34,36)
InChIKeyYTMICFLWMSDZDT-UHFFFAOYSA-N
MW535.23 g/mol
LogP2.38
Rot. Bonds6

About CID 174030301

CID 174030301 (PubChem CID 174030301) has the molecular formula C24H19BF5N3O5 and a molecular weight of 535.23 g/mol.

Molecular Properties

Compound NameCID 174030301
PubChem CID174030301
Molecular FormulaC24H19BF5N3O5
Molecular Weight535.23 g/mol
Exact Mass535.13
IUPAC Name—
SMILES[B]C1(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(OC)cc4C(F)(F)F)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C24H19BF5N3O5/c1-38-14-3-5-16(17(9-14)24(28,29)30)23(26,27)21(37)31-10-12-2-4-15-13(8-12)11-33(19(15)35)22(25)7-6-18(34)32-20(22)36/h2-5,8-9H,6-7,10-11H2,1H3,(H,31,37)(H,32,34,36)
InChIKeyYTMICFLWMSDZDT-UHFFFAOYSA-N
XLogP2.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.23
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174030301?
The IUPAC name of CID 174030301 (CID 174030301) is not available.
What is the SMILES notation for CID 174030301?
The canonical SMILES for CID 174030301 is [B]C1(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(OC)cc4C(F)(F)F)ccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of CID 174030301?
The InChIKey is YTMICFLWMSDZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BF5N3O5/c1-38-14-3-5-16(17(9-14)24(28,29)30)23(26,27)21(37)31-10-12-2-4-15-13(8-12)11-33(19(15)35)22(25)7-6-18(34)32-20(22)36/h2-5,8-9H,6-7,10-11H2,1H3,(H,31,37)(H,32,34,36).
What are the key properties of CID 174030301?
CID 174030301 has a molecular weight of 535.23 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174030301 is sourced from PubChem (CID 174030301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).