CID 88910177

C25H35BF3N3O4S — CID 88910177

IUPAC—
SMILES[B]N1CCC[C@@H](N(C(=O)c2cc3c(cc2C(F)(F)F)SC(C)(CO)C(=O)N3CCCCOC)C(C)C)C1
InChIInChI=1S/C25H35BF3N3O4S/c1-16(2)32(17-8-7-9-30(26)14-17)22(34)18-12-20-21(13-19(18)25(27,28)29)37-24(3,15-33)23(35)31(20)10-5-6-11-36-4/h12-13,16-17,33H,5-11,14-15H2,1-4H3/t17-,24?/m1/s1
InChIKeyXZPCVJXFHQUKQS-BPNWFJGMSA-N
MW541.45 g/mol
LogP3.72
Rot. Bonds9

About CID 88910177

CID 88910177 (PubChem CID 88910177) has the molecular formula C25H35BF3N3O4S and a molecular weight of 541.45 g/mol.

Molecular Properties

Compound NameCID 88910177
PubChem CID88910177
Molecular FormulaC25H35BF3N3O4S
Molecular Weight541.45 g/mol
Exact Mass541.24
IUPAC Name—
SMILES[B]N1CCC[C@@H](N(C(=O)c2cc3c(cc2C(F)(F)F)SC(C)(CO)C(=O)N3CCCCOC)C(C)C)C1
InChIInChI=1S/C25H35BF3N3O4S/c1-16(2)32(17-8-7-9-30(26)14-17)22(34)18-12-20-21(13-19(18)25(27,28)29)37-24(3,15-33)23(35)31(20)10-5-6-11-36-4/h12-13,16-17,33H,5-11,14-15H2,1-4H3/t17-,24?/m1/s1
InChIKeyXZPCVJXFHQUKQS-BPNWFJGMSA-N
XLogP3.72
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88910177?
The IUPAC name of CID 88910177 (CID 88910177) is not available.
What is the SMILES notation for CID 88910177?
The canonical SMILES for CID 88910177 is [B]N1CCC[C@@H](N(C(=O)c2cc3c(cc2C(F)(F)F)SC(C)(CO)C(=O)N3CCCCOC)C(C)C)C1.
What is the InChIKey of CID 88910177?
The InChIKey is XZPCVJXFHQUKQS-BPNWFJGMSA-N. The full InChI is InChI=1S/C25H35BF3N3O4S/c1-16(2)32(17-8-7-9-30(26)14-17)22(34)18-12-20-21(13-19(18)25(27,28)29)37-24(3,15-33)23(35)31(20)10-5-6-11-36-4/h12-13,16-17,33H,5-11,14-15H2,1-4H3/t17-,24?/m1/s1.
What are the key properties of CID 88910177?
CID 88910177 has a molecular weight of 541.45 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88910177 is sourced from PubChem (CID 88910177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).