1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride

C20H16ClF4N3O — CID 127029657

IUPAC1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride
SMILESCl.Fc1ccc(-c2cc(CNCc3c[nH]c4ccccc34)on2)cc1C(F)(F)F
InChIInChI=1S/C20H15F4N3O.ClH/c21-17-6-5-12(7-16(17)20(22,23)24)19-8-14(28-27-19)11-25-9-13-10-26-18-4-2-1-3-15(13)18;/h1-8,10,25-26H,9,11H2;1H
InChIKeyRUZRKGCHQGNXEN-UHFFFAOYSA-N
MW425.81 g/mol
LogP5.69
Rot. Bonds5

About 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride

1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride (PubChem CID 127029657) has the molecular formula C20H16ClF4N3O and a molecular weight of 425.81 g/mol. Its IUPAC name is 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride
PubChem CID127029657
Molecular FormulaC20H16ClF4N3O
Molecular Weight425.81 g/mol
Exact Mass425.09
IUPAC Name1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride
SMILESCl.Fc1ccc(-c2cc(CNCc3c[nH]c4ccccc34)on2)cc1C(F)(F)F
InChIInChI=1S/C20H15F4N3O.ClH/c21-17-6-5-12(7-16(17)20(22,23)24)19-8-14(28-27-19)11-25-9-13-10-26-18-4-2-1-3-15(13)18;/h1-8,10,25-26H,9,11H2;1H
InChIKeyRUZRKGCHQGNXEN-UHFFFAOYSA-N
XLogP5.69
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.81
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride with MolForge

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Related Compounds

N-(1H-indol-3-ylmethyl)-1-(3-phenyl-1,2-oxazol-5-yl)methanamine;hydrochloride
CID 127031235
1-(1H-indol-3-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 106391408
(1H-indol-3-ylmethylamino)methanol
CID 115228988
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1H-indol-3-yl)acetamide
CID 113098868
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-2-(1H-indol-3-yl)acetamide
CID 56530041
N-(1H-indol-3-ylmethyl)-1-naphthalen-2-ylmethanamine
CID 70211742
2-(1H-indol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 20969118
1-N-[2-(1H-indol-3-yl)ethyl]-2,6-bis(trifluoromethyl)benzene-1,4-diamine
CID 59493269
N-(1H-indol-3-ylmethyl)-2-phenylethanamine;hydrochloride
CID 46736403
1-(1H-indol-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 62325597
4-[3-(1H-indol-3-yl)propyl]-3,5-bis(trifluoromethyl)aniline
CID 158244585
4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056105

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride (CID 127029657) is 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride is Cl.Fc1ccc(-c2cc(CNCc3c[nH]c4ccccc34)on2)cc1C(F)(F)F.
What is the InChIKey of 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride?
The InChIKey is RUZRKGCHQGNXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O.ClH/c21-17-6-5-12(7-16(17)20(22,23)24)19-8-14(28-27-19)11-25-9-13-10-26-18-4-2-1-3-15(13)18;/h1-8,10,25-26H,9,11H2;1H.
What are the key properties of 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride?
1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride has a molecular weight of 425.81 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-N-(1H-indol-3-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 127029657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).