CID 90719180

C25H33F2NO2S — CID 90719180

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1C21NC(=S)C(CC(F)F)C1=O
InChIInChI=1S/C25H33F2NO2S/c1-15(2)4-5-16-6-7-17-14-24(10-8-18(30-3)9-11-24)25(20(17)12-16)22(29)19(13-21(26)27)23(31)28-25/h6-7,12,15,18-19,21H,4-5,8-11,13-14H2,1-3H3,(H,28,31)
InChIKeyDFWPWGMPEDUGRI-UHFFFAOYSA-N
MW449.61 g/mol
LogP5.37
Rot. Bonds6

About CID 90719180

CID 90719180 (PubChem CID 90719180) has the molecular formula C25H33F2NO2S and a molecular weight of 449.61 g/mol.

Molecular Properties

Compound NameCID 90719180
PubChem CID90719180
Molecular FormulaC25H33F2NO2S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1C21NC(=S)C(CC(F)F)C1=O
InChIInChI=1S/C25H33F2NO2S/c1-15(2)4-5-16-6-7-17-14-24(10-8-18(30-3)9-11-24)25(20(17)12-16)22(29)19(13-21(26)27)23(31)28-25/h6-7,12,15,18-19,21H,4-5,8-11,13-14H2,1-3H3,(H,28,31)
InChIKeyDFWPWGMPEDUGRI-UHFFFAOYSA-N
XLogP5.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90719180?
The IUPAC name of CID 90719180 (CID 90719180) is not available.
What is the SMILES notation for CID 90719180?
The canonical SMILES for CID 90719180 is COC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1C21NC(=S)C(CC(F)F)C1=O.
What is the InChIKey of CID 90719180?
The InChIKey is DFWPWGMPEDUGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2NO2S/c1-15(2)4-5-16-6-7-17-14-24(10-8-18(30-3)9-11-24)25(20(17)12-16)22(29)19(13-21(26)27)23(31)28-25/h6-7,12,15,18-19,21H,4-5,8-11,13-14H2,1-3H3,(H,28,31).
What are the key properties of CID 90719180?
CID 90719180 has a molecular weight of 449.61 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90719180 is sourced from PubChem (CID 90719180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).