N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride

C13H20Cl3F3N4O — CID 119627496

IUPACN-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride
SMILESCC(C)(N)CNC(=O)CCNc1ncc(C(F)(F)F)cc1Cl.Cl.Cl
InChIInChI=1S/C13H18ClF3N4O.2ClH/c1-12(2,18)7-21-10(22)3-4-19-11-9(14)5-8(6-20-11)13(15,16)17;;/h5-6H,3-4,7,18H2,1-2H3,(H,19,20)(H,21,22);2*1H
InChIKeyXQMVFDCWTOMADZ-UHFFFAOYSA-N
MW411.68 g/mol
LogP3.25
Rot. Bonds6

About N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride

N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride (PubChem CID 119627496) has the molecular formula C13H20Cl3F3N4O and a molecular weight of 411.68 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride
PubChem CID119627496
Molecular FormulaC13H20Cl3F3N4O
Molecular Weight411.68 g/mol
Exact Mass410.07
IUPAC NameN-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride
SMILESCC(C)(N)CNC(=O)CCNc1ncc(C(F)(F)F)cc1Cl.Cl.Cl
InChIInChI=1S/C13H18ClF3N4O.2ClH/c1-12(2,18)7-21-10(22)3-4-19-11-9(14)5-8(6-20-11)13(15,16)17;;/h5-6H,3-4,7,18H2,1-2H3,(H,19,20)(H,21,22);2*1H
InChIKeyXQMVFDCWTOMADZ-UHFFFAOYSA-N
XLogP3.25
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-ethylbutyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119641211
N-(2-aminoethyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119383283
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120652715
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid
CID 119347900
2-aminooxy-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide;hydrochloride
CID 18526045
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 95341584
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-piperidin-4-ylpropanamide;dihydrochloride
CID 119387456
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl carbamate
CID 83204495
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 26373754
2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl-methylamino]acetic acid
CID 119346564
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119577909

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride?
The IUPAC name of N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride (CID 119627496) is N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride?
The canonical SMILES for N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride is CC(C)(N)CNC(=O)CCNc1ncc(C(F)(F)F)cc1Cl.Cl.Cl.
What is the InChIKey of N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride?
The InChIKey is XQMVFDCWTOMADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4O.2ClH/c1-12(2,18)7-21-10(22)3-4-19-11-9(14)5-8(6-20-11)13(15,16)17;;/h5-6H,3-4,7,18H2,1-2H3,(H,19,20)(H,21,22);2*1H.
What are the key properties of N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride?
N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride has a molecular weight of 411.68 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride is sourced from PubChem (CID 119627496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).