N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine

C24H20F3N3O3 — CID 60537327

IUPACN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
SMILESCOc1cc(-c2noc(CNC(c3ccccc3)c3ccc(F)cc3)n2)ccc1OC(F)F
InChIInChI=1S/C24H20F3N3O3/c1-31-20-13-17(9-12-19(20)32-24(26)27)23-29-21(33-30-23)14-28-22(15-5-3-2-4-6-15)16-7-10-18(25)11-8-16/h2-13,22,24,28H,14H2,1H3
InChIKeyCGVAWVCQINIMTL-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.36
Rot. Bonds9

About N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine

N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine (PubChem CID 60537327) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
PubChem CID60537327
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC NameN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
SMILESCOc1cc(-c2noc(CNC(c3ccccc3)c3ccc(F)cc3)n2)ccc1OC(F)F
InChIInChI=1S/C24H20F3N3O3/c1-31-20-13-17(9-12-19(20)32-24(26)27)23-29-21(33-30-23)14-28-22(15-5-3-2-4-6-15)16-7-10-18(25)11-8-16/h2-13,22,24,28H,14H2,1H3
InChIKeyCGVAWVCQINIMTL-UHFFFAOYSA-N
XLogP5.36
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 112802176
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 55897601
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline
CID 55409680
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
CID 46458812
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
N-[(2-chlorophenyl)methyl]-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55684115
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46810614

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine?
The IUPAC name of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine (CID 60537327) is N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine.
What is the SMILES notation for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine?
The canonical SMILES for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine is COc1cc(-c2noc(CNC(c3ccccc3)c3ccc(F)cc3)n2)ccc1OC(F)F.
What is the InChIKey of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine?
The InChIKey is CGVAWVCQINIMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-31-20-13-17(9-12-19(20)32-24(26)27)23-29-21(33-30-23)14-28-22(15-5-3-2-4-6-15)16-7-10-18(25)11-8-16/h2-13,22,24,28H,14H2,1H3.
What are the key properties of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine?
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine has a molecular weight of 455.44 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine is sourced from PubChem (CID 60537327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).