2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole

C21H22F3N3O — CID 24618098

IUPAC2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(CN2CCCN(Cc3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)17-8-6-16(7-9-17)14-26-10-3-11-27(13-12-26)15-20-25-18-4-1-2-5-19(18)28-20/h1-2,4-9H,3,10-15H2
InChIKeyYHJPNMBLAHJEJV-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.55
Rot. Bonds4

About 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole

2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole (PubChem CID 24618098) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole
PubChem CID24618098
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(CN2CCCN(Cc3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)17-8-6-16(7-9-17)14-26-10-3-11-27(13-12-26)15-20-25-18-4-1-2-5-19(18)28-20/h1-2,4-9H,3,10-15H2
InChIKeyYHJPNMBLAHJEJV-UHFFFAOYSA-N
XLogP4.55
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 71915904
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 8023046
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole
CID 151628459
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-3-yl]methanol
CID 60670163
quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78829355
2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 30648593
1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 122137115
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
1-(furan-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 771867

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole (CID 24618098) is 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole is FC(F)(F)c1ccc(CN2CCCN(Cc3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is YHJPNMBLAHJEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c22-21(23,24)17-8-6-16(7-9-17)14-26-10-3-11-27(13-12-26)15-20-25-18-4-1-2-5-19(18)28-20/h1-2,4-9H,3,10-15H2.
What are the key properties of 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole?
2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 389.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 24618098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).