2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde

C16H18F3N3O3 — CID 158047653

IUPAC2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde
SMILESCc1ccc(C#N)c(N2CCC(CC(=O)O)CC2)n1.O=CC(F)(F)F
InChIInChI=1S/C14H17N3O2.C2HF3O/c1-10-2-3-12(9-15)14(16-10)17-6-4-11(5-7-17)8-13(18)19;3-2(4,5)1-6/h2-3,11H,4-8H2,1H3,(H,18,19);1H
InChIKeyFJCJISVDETZLAC-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.70
Rot. Bonds3

About 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde

2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158047653) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde
PubChem CID158047653
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde
SMILESCc1ccc(C#N)c(N2CCC(CC(=O)O)CC2)n1.O=CC(F)(F)F
InChIInChI=1S/C14H17N3O2.C2HF3O/c1-10-2-3-12(9-15)14(16-10)17-6-4-11(5-7-17)8-13(18)19;3-2(4,5)1-6/h2-3,11H,4-8H2,1H3,(H,18,19);1H
InChIKeyFJCJISVDETZLAC-UHFFFAOYSA-N
XLogP2.70
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 66879804
acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66879573
2-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
CID 79868711
2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 172899335
2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598
1-(3-cyano-6-methyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
CID 63126361
2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid
CID 116681931
2-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 154829498
6-methyl-2-(4-methylsulfanylazepan-1-yl)pyridine-3-carbonitrile
CID 114237200
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 113343675
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 66509632
6-methyl-2-[3-(methylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 115300809

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde (CID 158047653) is 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde is Cc1ccc(C#N)c(N2CCC(CC(=O)O)CC2)n1.O=CC(F)(F)F.
What is the InChIKey of 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is FJCJISVDETZLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C2HF3O/c1-10-2-3-12(9-15)14(16-10)17-6-4-11(5-7-17)8-13(18)19;3-2(4,5)1-6/h2-3,11H,4-8H2,1H3,(H,18,19);1H.
What are the key properties of 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 357.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158047653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).