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

C23H19ClFN3O2 — CID 92656892

IUPAC4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline
SMILESCOc1cc(Cl)c(C)cc1N[C@@H](c1nnc(-c2ccccc2)o1)c1ccccc1F
InChIInChI=1S/C23H19ClFN3O2/c1-14-12-19(20(29-2)13-17(14)24)26-21(16-10-6-7-11-18(16)25)23-28-27-22(30-23)15-8-4-3-5-9-15/h3-13,21,26H,1-2H3/t21-/m1/s1
InChIKeyMZUGEGIGNXUEBF-OAQYLSRUSA-N
MW423.88 g/mol
LogP6.05
Rot. Bonds6

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

4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline (PubChem CID 92656892) has the molecular formula C23H19ClFN3O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is 4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline.

Molecular Properties

Compound Name4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline
PubChem CID92656892
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.88 g/mol
Exact Mass423.11
IUPAC Name4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline
SMILESCOc1cc(Cl)c(C)cc1N[C@@H](c1nnc(-c2ccccc2)o1)c1ccccc1F
InChIInChI=1S/C23H19ClFN3O2/c1-14-12-19(20(29-2)13-17(14)24)26-21(16-10-6-7-11-18(16)25)23-28-27-22(30-23)15-8-4-3-5-9-15/h3-13,21,26H,1-2H3/t21-/m1/s1
InChIKeyMZUGEGIGNXUEBF-OAQYLSRUSA-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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Related Compounds

2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 46339183
4-chloro-2-methoxy-5-methyl-N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 51202900
4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 20944456
3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 20944491
5-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxybenzamide
CID 22434124
5-chloro-N-[(S)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxybenzamide
CID 92700778
N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxybenzamide
CID 92711139
4-fluoro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700688
N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline
CID 20944429
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
CID 22432817
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812
5-bromo-N-[(S)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxybenzamide
CID 92700770

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline?
The IUPAC name of 4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline (CID 92656892) is 4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline.
What is the SMILES notation for 4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline?
The canonical SMILES for 4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline is COc1cc(Cl)c(C)cc1N[C@@H](c1nnc(-c2ccccc2)o1)c1ccccc1F.
What is the InChIKey of 4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline?
The InChIKey is MZUGEGIGNXUEBF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19ClFN3O2/c1-14-12-19(20(29-2)13-17(14)24)26-21(16-10-6-7-11-18(16)25)23-28-27-22(30-23)15-8-4-3-5-9-15/h3-13,21,26H,1-2H3/t21-/m1/s1.
What are the key properties of 4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline?
4-chloro-N-[(R)-(2-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 4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline is sourced from PubChem (CID 92656892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).