CID 67383804

C28H30F3KN3O5S — CID 67383804

IUPAC—
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c2c1.[K]
InChIInChI=1S/C28H30F3N3O5S.K/c1-40(37,38)21-6-7-24-22(16-21)25(27(35)36)23(26(32-24)18-2-4-19(5-3-18)28(29,30)31)17-33-10-8-20(9-11-33)34-12-14-39-15-13-34;/h2-7,16,20H,8-15,17H2,1H3,(H,35,36);
InChIKeyFXAWSQKRSRDMBY-UHFFFAOYSA-N
MW616.72 g/mol
LogP3.94
Rot. Bonds6

About CID 67383804

CID 67383804 (PubChem CID 67383804) has the molecular formula C28H30F3KN3O5S and a molecular weight of 616.72 g/mol.

Molecular Properties

Compound NameCID 67383804
PubChem CID67383804
Molecular FormulaC28H30F3KN3O5S
Molecular Weight616.72 g/mol
Exact Mass616.15
IUPAC Name—
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c2c1.[K]
InChIInChI=1S/C28H30F3N3O5S.K/c1-40(37,38)21-6-7-24-22(16-21)25(27(35)36)23(26(32-24)18-2-4-19(5-3-18)28(29,30)31)17-33-10-8-20(9-11-33)34-12-14-39-15-13-34;/h2-7,16,20H,8-15,17H2,1H3,(H,35,36);
InChIKeyFXAWSQKRSRDMBY-UHFFFAOYSA-N
XLogP3.94
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 67383804?
The IUPAC name of CID 67383804 (CID 67383804) is not available.
What is the SMILES notation for CID 67383804?
The canonical SMILES for CID 67383804 is CS(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c2c1.[K].
What is the InChIKey of CID 67383804?
The InChIKey is FXAWSQKRSRDMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O5S.K/c1-40(37,38)21-6-7-24-22(16-21)25(27(35)36)23(26(32-24)18-2-4-19(5-3-18)28(29,30)31)17-33-10-8-20(9-11-33)34-12-14-39-15-13-34;/h2-7,16,20H,8-15,17H2,1H3,(H,35,36);.
What are the key properties of CID 67383804?
CID 67383804 has a molecular weight of 616.72 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67383804 is sourced from PubChem (CID 67383804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).