N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride

C21H26ClF4N5O — CID 121292682

IUPACN-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
SMILESCCCc1cc(N2CCCC(NC(C)=O)C2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C21H25F4N5O.ClH/c1-3-5-14-11-19(30-9-4-6-16(12-30)26-13(2)31)29-20(27-14)28-15-7-8-18(22)17(10-15)21(23,24)25;/h7-8,10-11,16H,3-6,9,12H2,1-2H3,(H,26,31)(H,27,28,29);1H
InChIKeyCHUBIZJVRKCCEG-UHFFFAOYSA-N
MW475.92 g/mol
LogP4.86
Rot. Bonds6

About N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride

N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride (PubChem CID 121292682) has the molecular formula C21H26ClF4N5O and a molecular weight of 475.92 g/mol. Its IUPAC name is N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
PubChem CID121292682
Molecular FormulaC21H26ClF4N5O
Molecular Weight475.92 g/mol
Exact Mass475.18
IUPAC NameN-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
SMILESCCCc1cc(N2CCCC(NC(C)=O)C2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C21H25F4N5O.ClH/c1-3-5-14-11-19(30-9-4-6-16(12-30)26-13(2)31)29-20(27-14)28-15-7-8-18(22)17(10-15)21(23,24)25;/h7-8,10-11,16H,3-6,9,12H2,1-2H3,(H,26,31)(H,27,28,29);1H
InChIKeyCHUBIZJVRKCCEG-UHFFFAOYSA-N
XLogP4.86
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride (CID 121292682) is N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride is CCCc1cc(N2CCCC(NC(C)=O)C2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1.Cl.
What is the InChIKey of N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
The InChIKey is CHUBIZJVRKCCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5O.ClH/c1-3-5-14-11-19(30-9-4-6-16(12-30)26-13(2)31)29-20(27-14)28-15-7-8-18(22)17(10-15)21(23,24)25;/h7-8,10-11,16H,3-6,9,12H2,1-2H3,(H,26,31)(H,27,28,29);1H.
What are the key properties of N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride has a molecular weight of 475.92 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 121292682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).