3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride

C18H28Cl2F3N3O — CID 120613450

IUPAC3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H26F3N3O.2ClH/c19-18(20,21)13-24-11-8-14(9-12-24)7-10-23-17(25)6-5-15-3-1-2-4-16(15)22;;/h1-4,14H,5-13,22H2,(H,23,25);2*1H
InChIKeyPPBNLFBXSUTYGX-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.83
Rot. Bonds7

About 3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride (PubChem CID 120613450) has the molecular formula C18H28Cl2F3N3O and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride
PubChem CID120613450
Molecular FormulaC18H28Cl2F3N3O
Molecular Weight430.34 g/mol
Exact Mass429.16
IUPAC Name3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H26F3N3O.2ClH/c19-18(20,21)13-24-11-8-14(9-12-24)7-10-23-17(25)6-5-15-3-1-2-4-16(15)22;;/h1-4,14H,5-13,22H2,(H,23,25);2*1H
InChIKeyPPBNLFBXSUTYGX-UHFFFAOYSA-N
XLogP3.83
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]propanamide;dihydrochloride
CID 120613391
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CID 120612122
3-(2-aminophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]propanamide
CID 60857376
2-amino-2-phenyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide
CID 120597411
3-(2-aminophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 55097553
4-[3-(2-aminophenyl)propanoylamino]-N-cyclopropylbutanamide;hydrochloride
CID 120609190
3-(2-aminophenyl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 107272754
3-(2-aminophenyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 120612330
3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride
CID 120613441
(2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride
CID 119898422
N-(2-acetamidoethyl)-3-(2-aminophenyl)propanamide;hydrochloride
CID 120608123
3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride
CID 120612401

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride (CID 120613450) is 3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride is Cl.Cl.Nc1ccccc1CCC(=O)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride?
The InChIKey is PPBNLFBXSUTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O.2ClH/c19-18(20,21)13-24-11-8-14(9-12-24)7-10-23-17(25)6-5-15-3-1-2-4-16(15)22;;/h1-4,14H,5-13,22H2,(H,23,25);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride has a molecular weight of 430.34 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 120613450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).