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

C21H19F2N7O3 — CID 55565505

IUPAC3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOc1cc(-c2noc(CNc3cccc(-c4nnnn4C4CC4)c3)n2)ccc1OC(F)F
InChIInChI=1S/C21H19F2N7O3/c1-31-17-10-12(5-8-16(17)32-21(22)23)19-25-18(33-27-19)11-24-14-4-2-3-13(9-14)20-26-28-29-30(20)15-6-7-15/h2-5,8-10,15,21,24H,6-7,11H2,1H3
InChIKeyNICAUVAKFSSKRX-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.95
Rot. Bonds9

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

3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 55565505) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID55565505
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC Name3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOc1cc(-c2noc(CNc3cccc(-c4nnnn4C4CC4)c3)n2)ccc1OC(F)F
InChIInChI=1S/C21H19F2N7O3/c1-31-17-10-12(5-8-16(17)32-21(22)23)19-25-18(33-27-19)11-24-14-4-2-3-13(9-14)20-26-28-29-30(20)15-6-7-15/h2-5,8-10,15,21,24H,6-7,11H2,1H3
InChIKeyNICAUVAKFSSKRX-UHFFFAOYSA-N
XLogP3.95
TPSA113.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline
CID 55409680
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
4-(1-cyclopropyltetrazol-5-yl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 47030233
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 56574156
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
CID 51224596
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 60537327
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 112802176
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
CID 119948113

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 55565505) is 3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is COc1cc(-c2noc(CNc3cccc(-c4nnnn4C4CC4)c3)n2)ccc1OC(F)F.
What is the InChIKey of 3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is NICAUVAKFSSKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c1-31-17-10-12(5-8-16(17)32-21(22)23)19-25-18(33-27-19)11-24-14-4-2-3-13(9-14)20-26-28-29-30(20)15-6-7-15/h2-5,8-10,15,21,24H,6-7,11H2,1H3.
What are the key properties of 3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 455.43 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 55565505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).