CID 134800972

C25H21F3N4O3S — CID 134800972

IUPAC—
SMILESN#Cc1cccnc1-c1ccc(C(=O)N2CCC(N[S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C25H21F3N4O3S/c26-25(27,28)20-4-1-5-22(15-20)36(34,35)31-21-10-13-32(14-11-21)24(33)18-8-6-17(7-9-18)23-19(16-29)3-2-12-30-23/h1-9,12,15,21H,10-11,13-14H2,(H-,31,34,35)
InChIKeySWZFZFUHYATDFQ-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.44
Rot. Bonds5

About CID 134800972

CID 134800972 (PubChem CID 134800972) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol.

Molecular Properties

Compound NameCID 134800972
PubChem CID134800972
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC Name—
SMILESN#Cc1cccnc1-c1ccc(C(=O)N2CCC(N[S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C25H21F3N4O3S/c26-25(27,28)20-4-1-5-22(15-20)36(34,35)31-21-10-13-32(14-11-21)24(33)18-8-6-17(7-9-18)23-19(16-29)3-2-12-30-23/h1-9,12,15,21H,10-11,13-14H2,(H-,31,34,35)
InChIKeySWZFZFUHYATDFQ-UHFFFAOYSA-N
XLogP4.44
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134800972?
The IUPAC name of CID 134800972 (CID 134800972) is not available.
What is the SMILES notation for CID 134800972?
The canonical SMILES for CID 134800972 is N#Cc1cccnc1-c1ccc(C(=O)N2CCC(N[S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of CID 134800972?
The InChIKey is SWZFZFUHYATDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c26-25(27,28)20-4-1-5-22(15-20)36(34,35)31-21-10-13-32(14-11-21)24(33)18-8-6-17(7-9-18)23-19(16-29)3-2-12-30-23/h1-9,12,15,21H,10-11,13-14H2,(H-,31,34,35).
What are the key properties of CID 134800972?
CID 134800972 has a molecular weight of 514.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134800972 is sourced from PubChem (CID 134800972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).