[6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid

C20H22F3N3O4 — CID 167870764

IUPAC[6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1cc(-c2ccc(C(=O)N3CCNCC3)cn2)ccc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2.C2HF3O2/c1-2-13-11-14(4-6-17(13)22)16-5-3-15(12-20-16)18(23)21-9-7-19-8-10-21;3-2(4,5)1(6)7/h3-6,11-12,19,22H,2,7-10H2,1H3;(H,6,7)
InChIKeyVNFNICDOXXTSOS-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.70
Rot. Bonds3

About [6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid

[6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 167870764) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is [6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID167870764
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name[6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1cc(-c2ccc(C(=O)N3CCNCC3)cn2)ccc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2.C2HF3O2/c1-2-13-11-14(4-6-17(13)22)16-5-3-15(12-20-16)18(23)21-9-7-19-8-10-21;3-2(4,5)1(6)7/h3-6,11-12,19,22H,2,7-10H2,1H3;(H,6,7)
InChIKeyVNFNICDOXXTSOS-UHFFFAOYSA-N
XLogP2.70
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
[6-(2,2-dimethylpropyl)-3-pyridinyl]-piperazin-1-ylmethanone
CID 58674992
(4,4-difluoropiperidin-1-yl)-[6-(3-ethylphenyl)-3-pyridinyl]methanone
CID 123839744
4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 22467982
(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134
(3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone
CID 82554254
(4-methylpiperazin-1-yl)-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 71396472
[3-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 135900234
N-(4-ethylphenyl)-5-[4-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 164524545
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
3,5-bis(piperazine-1-carbonyl)benzoic acid
CID 90342459
3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171930249

Frequently Asked Questions

What is the IUPAC name of [6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 167870764) is [6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid is CCc1cc(-c2ccc(C(=O)N3CCNCC3)cn2)ccc1O.O=C(O)C(F)(F)F.
What is the InChIKey of [6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VNFNICDOXXTSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.C2HF3O2/c1-2-13-11-14(4-6-17(13)22)16-5-3-15(12-20-16)18(23)21-9-7-19-8-10-21;3-2(4,5)1(6)7/h3-6,11-12,19,22H,2,7-10H2,1H3;(H,6,7).
What are the key properties of [6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 425.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167870764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).