N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride

C21H24ClF3N2O2 — CID 120604864

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride
SMILESCc1ccc(C2(C(=O)Nc3cc(CN)cc(C(F)(F)F)c3)CCOCC2)cc1.Cl
InChIInChI=1S/C21H23F3N2O2.ClH/c1-14-2-4-16(5-3-14)20(6-8-28-9-7-20)19(27)26-18-11-15(13-25)10-17(12-18)21(22,23)24;/h2-5,10-12H,6-9,13,25H2,1H3,(H,26,27);1H
InChIKeyRDQMQAQTEYFHAN-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.58
Rot. Bonds4

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride (PubChem CID 120604864) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride
PubChem CID120604864
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride
SMILESCc1ccc(C2(C(=O)Nc3cc(CN)cc(C(F)(F)F)c3)CCOCC2)cc1.Cl
InChIInChI=1S/C21H23F3N2O2.ClH/c1-14-2-4-16(5-3-14)20(6-8-28-9-7-20)19(27)26-18-11-15(13-25)10-17(12-18)21(22,23)24;/h2-5,10-12H,6-9,13,25H2,1H3,(H,26,27);1H
InChIKeyRDQMQAQTEYFHAN-UHFFFAOYSA-N
XLogP4.58
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120605180
1-acetamido-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 120604779
N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 100784364
2-methyl-3-[4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]phenyl]propanoic acid
CID 120541500
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-dimethylanilino)acetamide
CID 120604571
N-(3-amino-4-methoxyphenyl)-4-(4-methylphenyl)oxane-4-carboxamide
CID 119419519
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]oxolane-3-carboxamide;hydrochloride
CID 120605354
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 120604998
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 120604985
4-(4-methylphenyl)-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 100681565
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride
CID 120604922

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride (CID 120604864) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride is Cc1ccc(C2(C(=O)Nc3cc(CN)cc(C(F)(F)F)c3)CCOCC2)cc1.Cl.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride?
The InChIKey is RDQMQAQTEYFHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2.ClH/c1-14-2-4-16(5-3-14)20(6-8-28-9-7-20)19(27)26-18-11-15(13-25)10-17(12-18)21(22,23)24;/h2-5,10-12H,6-9,13,25H2,1H3,(H,26,27);1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride has a molecular weight of 428.88 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120604864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).