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VLKCPECIQYCQJR-UHFFFAOYSA-N

C21H24F3N3O3 — CID 139302757

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(F)(F)C(=O)NC3(C)CCCOC3)n(C)c2)ccc1F
InChIInChI=1S/C21H24F3N3O3/c1-13-9-15(5-6-16(13)22)25-18(28)14-10-17(27(3)11-14)21(23,24)19(29)26-20(2)7-4-8-30-12-20/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyVLKCPECIQYCQJR-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.50
Rot. Bonds5

About VLKCPECIQYCQJR-UHFFFAOYSA-N

VLKCPECIQYCQJR-UHFFFAOYSA-N (PubChem CID 139302757) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameVLKCPECIQYCQJR-UHFFFAOYSA-N
PubChem CID139302757
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(F)(F)C(=O)NC3(C)CCCOC3)n(C)c2)ccc1F
InChIInChI=1S/C21H24F3N3O3/c1-13-9-15(5-6-16(13)22)25-18(28)14-10-17(27(3)11-14)21(23,24)19(29)26-20(2)7-4-8-30-12-20/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyVLKCPECIQYCQJR-UHFFFAOYSA-N
XLogP3.50
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of VLKCPECIQYCQJR-UHFFFAOYSA-N?
The IUPAC name of VLKCPECIQYCQJR-UHFFFAOYSA-N (CID 139302757) is 5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for VLKCPECIQYCQJR-UHFFFAOYSA-N?
The canonical SMILES for VLKCPECIQYCQJR-UHFFFAOYSA-N is Cc1cc(NC(=O)c2cc(C(F)(F)C(=O)NC3(C)CCCOC3)n(C)c2)ccc1F.
What is the InChIKey of VLKCPECIQYCQJR-UHFFFAOYSA-N?
The InChIKey is VLKCPECIQYCQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-13-9-15(5-6-16(13)22)25-18(28)14-10-17(27(3)11-14)21(23,24)19(29)26-20(2)7-4-8-30-12-20/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of VLKCPECIQYCQJR-UHFFFAOYSA-N?
VLKCPECIQYCQJR-UHFFFAOYSA-N has a molecular weight of 423.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for VLKCPECIQYCQJR-UHFFFAOYSA-N is sourced from PubChem (CID 139302757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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