4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride

C17H22Cl2F3N3O — CID 154889410

IUPAC4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCNCC1.Cl.Cl
InChIInChI=1S/C17H20F3N3O.2ClH/c1-12-15(11-23-8-3-6-21-7-9-23)22-16(24-12)13-4-2-5-14(10-13)17(18,19)20;;/h2,4-5,10,21H,3,6-9,11H2,1H3;2*1H
InChIKeyYSFBIVYDVLDYJC-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.31
Rot. Bonds3

About 4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride

4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride (PubChem CID 154889410) has the molecular formula C17H22Cl2F3N3O and a molecular weight of 412.28 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride
PubChem CID154889410
Molecular FormulaC17H22Cl2F3N3O
Molecular Weight412.28 g/mol
Exact Mass411.11
IUPAC Name4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCNCC1.Cl.Cl
InChIInChI=1S/C17H20F3N3O.2ClH/c1-12-15(11-23-8-3-6-21-7-9-23)22-16(24-12)13-4-2-5-14(10-13)17(18,19)20;;/h2,4-5,10,21H,3,6-9,11H2,1H3;2*1H
InChIKeyYSFBIVYDVLDYJC-UHFFFAOYSA-N
XLogP4.31
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 56758334
4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 56760665
2-[4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 56757456
(3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile
CID 95216916
4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 42509081
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
5-methyl-4-[(3-methyl-1,2,4-triazol-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 56750905
2-[(2R)-4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]morpholin-2-yl]ethanol
CID 95202746
5-methyl-4-(1,2,4-triazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 56750372
4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]morpholine
CID 30851824
4-(cyclohexyloxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 141095379
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride?
The IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride (CID 154889410) is 4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride.
What is the SMILES notation for 4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride?
The canonical SMILES for 4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride is Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCNCC1.Cl.Cl.
What is the InChIKey of 4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride?
The InChIKey is YSFBIVYDVLDYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O.2ClH/c1-12-15(11-23-8-3-6-21-7-9-23)22-16(24-12)13-4-2-5-14(10-13)17(18,19)20;;/h2,4-5,10,21H,3,6-9,11H2,1H3;2*1H.
What are the key properties of 4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride?
4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride has a molecular weight of 412.28 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride is sourced from PubChem (CID 154889410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).