CID 89181010

C21H17BF2N2O5 — CID 89181010

IUPAC—
SMILES[B]c1oc(C(COC(C)=O)Oc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(C)cc1
InChIInChI=1S/C21H17BF2N2O5/c1-10-3-5-12(6-4-10)18-19(22)31-21(26-18)15(9-29-11(2)27)30-14-8-7-13(23)16(17(14)24)20(25)28/h3-8,15H,9H2,1-2H3,(H2,25,28)
InChIKeyLWXMEVMUUWNJKV-UHFFFAOYSA-N
MW426.18 g/mol
LogP2.50
Rot. Bonds7

About CID 89181010

CID 89181010 (PubChem CID 89181010) has the molecular formula C21H17BF2N2O5 and a molecular weight of 426.18 g/mol.

Molecular Properties

Compound NameCID 89181010
PubChem CID89181010
Molecular FormulaC21H17BF2N2O5
Molecular Weight426.18 g/mol
Exact Mass426.12
IUPAC Name—
SMILES[B]c1oc(C(COC(C)=O)Oc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(C)cc1
InChIInChI=1S/C21H17BF2N2O5/c1-10-3-5-12(6-4-10)18-19(22)31-21(26-18)15(9-29-11(2)27)30-14-8-7-13(23)16(17(14)24)20(25)28/h3-8,15H,9H2,1-2H3,(H2,25,28)
InChIKeyLWXMEVMUUWNJKV-UHFFFAOYSA-N
XLogP2.50
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.18
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-(4-methylphenyl)-1,3-oxazol-2-yl]ethyl] carbamate;[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-(4-methylphenyl)-1,3-oxazol-2-yl]ethyl] carbonochloridate;3-[1-[5-chloro-4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 158621376
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-methoxyethoxy]-2,6-difluorobenzamide
CID 90152215
[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate
CID 66574653
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate
CID 72947913
3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157118
[2-(3-acetyl-2,4-difluorophenoxy)-2-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] butanoate
CID 162595144
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 66574901
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate
CID 89157483
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide
CID 66574789
methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate
CID 140641146
3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 70979844
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-4-hydroxy-3-(hydroxymethyl)butoxy]-2,6-difluorobenzamide
CID 86718642

Frequently Asked Questions

What is the IUPAC name of CID 89181010?
The IUPAC name of CID 89181010 (CID 89181010) is not available.
What is the SMILES notation for CID 89181010?
The canonical SMILES for CID 89181010 is [B]c1oc(C(COC(C)=O)Oc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(C)cc1.
What is the InChIKey of CID 89181010?
The InChIKey is LWXMEVMUUWNJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BF2N2O5/c1-10-3-5-12(6-4-10)18-19(22)31-21(26-18)15(9-29-11(2)27)30-14-8-7-13(23)16(17(14)24)20(25)28/h3-8,15H,9H2,1-2H3,(H2,25,28).
What are the key properties of CID 89181010?
CID 89181010 has a molecular weight of 426.18 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89181010 is sourced from PubChem (CID 89181010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).