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SBDIZHOPEDPMDB-UHFFFAOYSA-N

C25H25F3N4O4 — CID 140899980

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

IUPACN-[5-(6-cyclopropyl-2-oxo-1,3-oxazinan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCC(C4CC4)OC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O4/c26-25(27,28)17-4-1-3-16(13-17)22(34)30-23-29-19-14-18(7-8-20(19)32(23)10-2-12-33)31-11-9-21(15-5-6-15)36-24(31)35/h1,3-4,7-8,13-15,21,33H,2,5-6,9-12H2,(H,29,30,34)
InChIKeySBDIZHOPEDPMDB-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.82
Rot. Bonds7

About SBDIZHOPEDPMDB-UHFFFAOYSA-N

SBDIZHOPEDPMDB-UHFFFAOYSA-N (PubChem CID 140899980) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is N-[5-(6-cyclopropyl-2-oxo-1,3-oxazinan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameSBDIZHOPEDPMDB-UHFFFAOYSA-N
PubChem CID140899980
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC NameN-[5-(6-cyclopropyl-2-oxo-1,3-oxazinan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCC(C4CC4)OC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O4/c26-25(27,28)17-4-1-3-16(13-17)22(34)30-23-29-19-14-18(7-8-20(19)32(23)10-2-12-33)31-11-9-21(15-5-6-15)36-24(31)35/h1,3-4,7-8,13-15,21,33H,2,5-6,9-12H2,(H,29,30,34)
InChIKeySBDIZHOPEDPMDB-UHFFFAOYSA-N
XLogP4.82
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of SBDIZHOPEDPMDB-UHFFFAOYSA-N?
The IUPAC name of SBDIZHOPEDPMDB-UHFFFAOYSA-N (CID 140899980) is N-[5-(6-cyclopropyl-2-oxo-1,3-oxazinan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for SBDIZHOPEDPMDB-UHFFFAOYSA-N?
The canonical SMILES for SBDIZHOPEDPMDB-UHFFFAOYSA-N is O=C(Nc1nc2cc(N3CCC(C4CC4)OC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of SBDIZHOPEDPMDB-UHFFFAOYSA-N?
The InChIKey is SBDIZHOPEDPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c26-25(27,28)17-4-1-3-16(13-17)22(34)30-23-29-19-14-18(7-8-20(19)32(23)10-2-12-33)31-11-9-21(15-5-6-15)36-24(31)35/h1,3-4,7-8,13-15,21,33H,2,5-6,9-12H2,(H,29,30,34).
What are the key properties of SBDIZHOPEDPMDB-UHFFFAOYSA-N?
SBDIZHOPEDPMDB-UHFFFAOYSA-N has a molecular weight of 502.49 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for SBDIZHOPEDPMDB-UHFFFAOYSA-N is sourced from PubChem (CID 140899980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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