4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline

C22H17BrFN3O — CID 41123778

IUPAC4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline
SMILESCc1cc(N[C@H](c2ccccc2)c2nnc(-c3ccccc3F)o2)ccc1Br
InChIInChI=1S/C22H17BrFN3O/c1-14-13-16(11-12-18(14)23)25-20(15-7-3-2-4-8-15)22-27-26-21(28-22)17-9-5-6-10-19(17)24/h2-13,20,25H,1H3/t20-/m1/s1
InChIKeyZQDOSOBLNAPWNP-HXUWFJFHSA-N
MW438.30 g/mol
LogP6.15
Rot. Bonds5

About 4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline

4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline (PubChem CID 41123778) has the molecular formula C22H17BrFN3O and a molecular weight of 438.30 g/mol. Its IUPAC name is 4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline
PubChem CID41123778
Molecular FormulaC22H17BrFN3O
Molecular Weight438.30 g/mol
Exact Mass437.05
IUPAC Name4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline
SMILESCc1cc(N[C@H](c2ccccc2)c2nnc(-c3ccccc3F)o2)ccc1Br
InChIInChI=1S/C22H17BrFN3O/c1-14-13-16(11-12-18(14)23)25-20(15-7-3-2-4-8-15)22-27-26-21(28-22)17-9-5-6-10-19(17)24/h2-13,20,25H,1H3/t20-/m1/s1
InChIKeyZQDOSOBLNAPWNP-HXUWFJFHSA-N
XLogP6.15
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3,5-dimethoxyaniline
CID 92700747
3-chloro-N-[(R)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methylaniline
CID 40646118
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 22432808
1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 92711061
1-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 62164944
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
3-chloro-N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methoxyaniline
CID 41142796
N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-propan-2-ylaniline
CID 41173442
2-(2-fluorophenyl)-5-(1-phenylpropyl)-1,3,4-oxadiazole
CID 43913128
N-[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethylaniline
CID 92700673

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline (CID 41123778) is 4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline is Cc1cc(N[C@H](c2ccccc2)c2nnc(-c3ccccc3F)o2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline?
The InChIKey is ZQDOSOBLNAPWNP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17BrFN3O/c1-14-13-16(11-12-18(14)23)25-20(15-7-3-2-4-8-15)22-27-26-21(28-22)17-9-5-6-10-19(17)24/h2-13,20,25H,1H3/t20-/m1/s1.
What are the key properties of 4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline?
4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline has a molecular weight of 438.30 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(R)-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methylaniline is sourced from PubChem (CID 41123778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).