N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline

C23H19ClFN3O2 — CID 15990010

IUPACN-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NC(c1nnc(-c2ccccc2)o1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H19ClFN3O2/c1-14-8-11-20(29-2)19(12-14)26-21(17-10-9-16(25)13-18(17)24)23-28-27-22(30-23)15-6-4-3-5-7-15/h3-13,21,26H,1-2H3
InChIKeyBIKSUUIVHUAYHT-UHFFFAOYSA-N
MW423.88 g/mol
LogP6.05
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline

N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline (PubChem CID 15990010) has the molecular formula C23H19ClFN3O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline
PubChem CID15990010
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.88 g/mol
Exact Mass423.11
IUPAC NameN-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NC(c1nnc(-c2ccccc2)o1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H19ClFN3O2/c1-14-8-11-20(29-2)19(12-14)26-21(17-10-9-16(25)13-18(17)24)23-28-27-22(30-23)15-6-4-3-5-7-15/h3-13,21,26H,1-2H3
InChIKeyBIKSUUIVHUAYHT-UHFFFAOYSA-N
XLogP6.05
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline (CID 15990010) is N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline is COc1ccc(C)cc1NC(c1nnc(-c2ccccc2)o1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline?
The InChIKey is BIKSUUIVHUAYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2/c1-14-8-11-20(29-2)19(12-14)26-21(17-10-9-16(25)13-18(17)24)23-28-27-22(30-23)15-6-4-3-5-7-15/h3-13,21,26H,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline?
N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline has a molecular weight of 423.88 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline is sourced from PubChem (CID 15990010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).