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

C15H16F3N3O4 — CID 66881133

IUPACacetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.N#Cc1cccnc1N1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H12F3N3O2.C2H4O2/c14-13(15,16)12(20)21-10-3-6-19(7-4-10)11-9(8-17)2-1-5-18-11;1-2(3)4/h1-2,5,10H,3-4,6-7H2;1H3,(H,3,4)
InChIKeyNMNKRSSQFZGONS-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.12
Rot. Bonds2

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

acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66881133) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66881133
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Nameacetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.N#Cc1cccnc1N1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H12F3N3O2.C2H4O2/c14-13(15,16)12(20)21-10-3-6-19(7-4-10)11-9(8-17)2-1-5-18-11;1-2(3)4/h1-2,5,10H,3-4,6-7H2;1H3,(H,3,4)
InChIKeyNMNKRSSQFZGONS-UHFFFAOYSA-N
XLogP2.12
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(Morpholin-4-yl)pyridine-3-carbonitrile
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CID 2928555
1-[5-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
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2-{2-[4-(3-Cyano-2-pyridinyl)piperazino]-2-oxoethoxy}acetic acid
CID 2812091
[1-[5-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487833
[1-[3-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89488489
US10550105, Example 573B
CID 154826287
4-(5-(Trifluoromethyl)pyridin-2-yl)morpholine
CID 764917
6-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)nicotinonitrile
CID 14156396
3'-Trifluoromethyl-3,4,5,6-Tetrahydro-2H-[1,2']Bipyridinyl-4-Carboxylic Acid
CID 11288815
1-(5-Cyano-2-pyridinyl)-4-piperidinecarboxylic acid
CID 16227474

Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66881133) is acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC(=O)O.N#Cc1cccnc1N1CCC(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is NMNKRSSQFZGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2.C2H4O2/c14-13(15,16)12(20)21-10-3-6-19(7-4-10)11-9(8-17)2-1-5-18-11;1-2(3)4/h1-2,5,10H,3-4,6-7H2;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 359.30 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(3-cyano-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66881133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).