(4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride

C17H25Cl3F3N3O2 — CID 119896799

IUPAC(4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC1CCN(C(=O)c2cc(Cl)c(N)cc2OC)C1)CC(F)(F)F.Cl.Cl
InChIInChI=1S/C17H23ClF3N3O2.2ClH/c1-3-23(10-17(19,20)21)8-11-4-5-24(9-11)16(25)12-6-13(18)14(22)7-15(12)26-2;;/h6-7,11H,3-5,8-10,22H2,1-2H3;2*1H
InChIKeyLXXHFWYOKJSSAA-UHFFFAOYSA-N
MW466.76 g/mol
LogP4.12
Rot. Bonds6

About (4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride

(4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119896799) has the molecular formula C17H25Cl3F3N3O2 and a molecular weight of 466.76 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119896799
Molecular FormulaC17H25Cl3F3N3O2
Molecular Weight466.76 g/mol
Exact Mass465.10
IUPAC Name(4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC1CCN(C(=O)c2cc(Cl)c(N)cc2OC)C1)CC(F)(F)F.Cl.Cl
InChIInChI=1S/C17H23ClF3N3O2.2ClH/c1-3-23(10-17(19,20)21)8-11-4-5-24(9-11)16(25)12-6-13(18)14(22)7-15(12)26-2;;/h6-7,11H,3-5,8-10,22H2,1-2H3;2*1H
InChIKeyLXXHFWYOKJSSAA-UHFFFAOYSA-N
XLogP4.12
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
CID 119947396
(4-amino-5-chloro-2-methoxyphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone
CID 119781937
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175
(4-amino-5-chloro-2-methoxyphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 119781775
N-[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]-N-ethylmethanesulfonamide;hydrochloride
CID 119780867
(4-amino-5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119682788
(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
N-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-3-yl]methyl]acetamide;hydrochloride
CID 119746035
1-(4-amino-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide;hydrochloride
CID 119673960
N-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-3-yl]methyl]acetamide
CID 119746036
(4-amino-5-chloro-2-methoxyphenyl)-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119875833
(4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119883779

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride (CID 119896799) is (4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride is CCN(CC1CCN(C(=O)c2cc(Cl)c(N)cc2OC)C1)CC(F)(F)F.Cl.Cl.
What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is LXXHFWYOKJSSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF3N3O2.2ClH/c1-3-23(10-17(19,20)21)8-11-4-5-24(9-11)16(25)12-6-13(18)14(22)7-15(12)26-2;;/h6-7,11H,3-5,8-10,22H2,1-2H3;2*1H.
What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
(4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 466.76 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119896799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).