N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride

C16H23ClF3N3O — CID 119407848

IUPACN-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H22F3N3O.ClH/c17-16(18,19)15(14(23)21-9-4-8-20)7-10-22(12-15)11-13-5-2-1-3-6-13;/h1-3,5-6H,4,7-12,20H2,(H,21,23);1H
InChIKeyZOKOEKJDXPWXGT-UHFFFAOYSA-N
MW365.83 g/mol
LogP2.33
Rot. Bonds6

About N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride

N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119407848) has the molecular formula C16H23ClF3N3O and a molecular weight of 365.83 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID119407848
Molecular FormulaC16H23ClF3N3O
Molecular Weight365.83 g/mol
Exact Mass365.15
IUPAC NameN-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H22F3N3O.ClH/c17-16(18,19)15(14(23)21-9-4-8-20)7-10-22(12-15)11-13-5-2-1-3-6-13;/h1-3,5-6H,4,7-12,20H2,(H,21,23);1H
InChIKeyZOKOEKJDXPWXGT-UHFFFAOYSA-N
XLogP2.33
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.83
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119558260
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 56522219
1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165
1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 56578150
1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 86878555
(4-aminopiperidin-1-yl)-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 119375806
2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346070
(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52504523
1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 86949730
(3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52538616

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (CID 119407848) is N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is Cl.NCCCNC(=O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is ZOKOEKJDXPWXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.ClH/c17-16(18,19)15(14(23)21-9-4-8-20)7-10-22(12-15)11-13-5-2-1-3-6-13;/h1-3,5-6H,4,7-12,20H2,(H,21,23);1H.
What are the key properties of N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 365.83 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119407848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).