3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride

C14H20Cl3F3N4O — CID 119577909

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCC1CN(C(=O)CCNc2ncc(C(F)(F)F)cc2Cl)CCN1.Cl.Cl
InChIInChI=1S/C14H18ClF3N4O.2ClH/c1-9-8-22(5-4-19-9)12(23)2-3-20-13-11(15)6-10(7-21-13)14(16,17)18;;/h6-7,9,19H,2-5,8H2,1H3,(H,20,21);2*1H
InChIKeySISBITVQKJAVSV-UHFFFAOYSA-N
MW423.69 g/mol
LogP3.22
Rot. Bonds4

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride (PubChem CID 119577909) has the molecular formula C14H20Cl3F3N4O and a molecular weight of 423.69 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride
PubChem CID119577909
Molecular FormulaC14H20Cl3F3N4O
Molecular Weight423.69 g/mol
Exact Mass422.07
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCC1CN(C(=O)CCNc2ncc(C(F)(F)F)cc2Cl)CCN1.Cl.Cl
InChIInChI=1S/C14H18ClF3N4O.2ClH/c1-9-8-22(5-4-19-9)12(23)2-3-20-13-11(15)6-10(7-21-13)14(16,17)18;;/h6-7,9,19H,2-5,8H2,1H3,(H,20,21);2*1H
InChIKeySISBITVQKJAVSV-UHFFFAOYSA-N
XLogP3.22
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.69
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride (CID 119577909) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride is CC1CN(C(=O)CCNc2ncc(C(F)(F)F)cc2Cl)CCN1.Cl.Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride?
The InChIKey is SISBITVQKJAVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N4O.2ClH/c1-9-8-22(5-4-19-9)12(23)2-3-20-13-11(15)6-10(7-21-13)14(16,17)18;;/h6-7,9,19H,2-5,8H2,1H3,(H,20,21);2*1H.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride has a molecular weight of 423.69 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119577909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).