[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone

C18H21F3N4O3 — CID 139011008

IUPAC[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
SMILESCn1ccnc1C(O)C1CCN(C(=O)c2ccc(OCC(F)(F)F)cn2)CC1
InChIInChI=1S/C18H21F3N4O3/c1-24-9-6-22-16(24)15(26)12-4-7-25(8-5-12)17(27)14-3-2-13(10-23-14)28-11-18(19,20)21/h2-3,6,9-10,12,15,26H,4-5,7-8,11H2,1H3
InChIKeyPFTPGFWUIKFZGJ-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.34
Rot. Bonds5

About [4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone

[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone (PubChem CID 139011008) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is [4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
PubChem CID139011008
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
SMILESCn1ccnc1C(O)C1CCN(C(=O)c2ccc(OCC(F)(F)F)cn2)CC1
InChIInChI=1S/C18H21F3N4O3/c1-24-9-6-22-16(24)15(26)12-4-7-25(8-5-12)17(27)14-3-2-13(10-23-14)28-11-18(19,20)21/h2-3,6,9-10,12,15,26H,4-5,7-8,11H2,1H3
InChIKeyPFTPGFWUIKFZGJ-UHFFFAOYSA-N
XLogP2.34
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The IUPAC name of [4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone (CID 139011008) is [4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone.
What is the SMILES notation for [4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The canonical SMILES for [4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone is Cn1ccnc1C(O)C1CCN(C(=O)c2ccc(OCC(F)(F)F)cn2)CC1.
What is the InChIKey of [4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The InChIKey is PFTPGFWUIKFZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-24-9-6-22-16(24)15(26)12-4-7-25(8-5-12)17(27)14-3-2-13(10-23-14)28-11-18(19,20)21/h2-3,6,9-10,12,15,26H,4-5,7-8,11H2,1H3.
What are the key properties of [4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone has a molecular weight of 398.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 139011008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).