acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate

C15H19F3N2O4 — CID 66880717

IUPACacetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.Cc1ccnc(N2CCC(OC(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C13H15F3N2O2.C2H4O2/c1-9-2-5-17-11(8-9)18-6-3-10(4-7-18)20-12(19)13(14,15)16;1-2(3)4/h2,5,8,10H,3-4,6-7H2,1H3;1H3,(H,3,4)
InChIKeyGZXNPVVTISIGCF-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.56
Rot. Bonds2

About acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate

acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66880717) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66880717
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Nameacetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.Cc1ccnc(N2CCC(OC(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C13H15F3N2O2.C2H4O2/c1-9-2-5-17-11(8-9)18-6-3-10(4-7-18)20-12(19)13(14,15)16;1-2(3)4/h2,5,8,10H,3-4,6-7H2,1H3;1H3,(H,3,4)
InChIKeyGZXNPVVTISIGCF-UHFFFAOYSA-N
XLogP2.56
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66880720
acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66881287
acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66879573
2-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpyridine
CID 82701061
2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine
CID 82701052
2-[4-(difluoromethyl)piperidin-1-yl]-4-methylpyridine
CID 171993927
1-(4-methyl-2-pyridinyl)pyrrolidin-3-ol
CID 62917147
N-(3,5-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)piperidin-4-amine
CID 122144100
2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine
CID 80668447
2-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]ethanamine;hydrochloride
CID 22064868
5-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122050962
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607

Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66880717) is acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC(=O)O.Cc1ccnc(N2CCC(OC(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is GZXNPVVTISIGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2.C2H4O2/c1-9-2-5-17-11(8-9)18-6-3-10(4-7-18)20-12(19)13(14,15)16;1-2(3)4/h2,5,8,10H,3-4,6-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 348.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(4-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66880717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).