2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride

C13H20Cl2F3N3O — CID 87327320

IUPAC2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1=CCNC(C2CCNCC2)=C1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O.2ClH/c14-13(15,16)12(20)19-8-9-1-6-18-11(7-9)10-2-4-17-5-3-10;;/h1,7,10,17-18H,2-6,8H2,(H,19,20);2*1H
InChIKeyKAZQZVFPTOOJPW-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.92
Rot. Bonds3

About 2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride

2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride (PubChem CID 87327320) has the molecular formula C13H20Cl2F3N3O and a molecular weight of 362.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride
PubChem CID87327320
Molecular FormulaC13H20Cl2F3N3O
Molecular Weight362.22 g/mol
Exact Mass361.09
IUPAC Name2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1=CCNC(C2CCNCC2)=C1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O.2ClH/c14-13(15,16)12(20)19-8-9-1-6-18-11(7-9)10-2-4-17-5-3-10;;/h1,7,10,17-18H,2-6,8H2,(H,19,20);2*1H
InChIKeyKAZQZVFPTOOJPW-UHFFFAOYSA-N
XLogP1.92
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride?
The IUPAC name of 2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride (CID 87327320) is 2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride.
What is the SMILES notation for 2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride?
The canonical SMILES for 2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride is Cl.Cl.O=C(NCC1=CCNC(C2CCNCC2)=C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride?
The InChIKey is KAZQZVFPTOOJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O.2ClH/c14-13(15,16)12(20)19-8-9-1-6-18-11(7-9)10-2-4-17-5-3-10;;/h1,7,10,17-18H,2-6,8H2,(H,19,20);2*1H.
What are the key properties of 2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride?
2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride has a molecular weight of 362.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride is sourced from PubChem (CID 87327320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).