1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C15H19F4N3O2 — CID 118780339

IUPAC1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCc1cncnc1C1CCN(C(=O)COCC(F)(F)C(F)F)CC1
InChIInChI=1S/C15H19F4N3O2/c1-10-6-20-9-21-13(10)11-2-4-22(5-3-11)12(23)7-24-8-15(18,19)14(16)17/h6,9,11,14H,2-5,7-8H2,1H3
InChIKeyXQWKXZFWHPFGHO-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.41
Rot. Bonds6

About 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 118780339) has the molecular formula C15H19F4N3O2 and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID118780339
Molecular FormulaC15H19F4N3O2
Molecular Weight349.33 g/mol
Exact Mass349.14
IUPAC Name1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCc1cncnc1C1CCN(C(=O)COCC(F)(F)C(F)F)CC1
InChIInChI=1S/C15H19F4N3O2/c1-10-6-20-9-21-13(10)11-2-4-22(5-3-11)12(23)7-24-8-15(18,19)14(16)17/h6,9,11,14H,2-5,7-8H2,1H3
InChIKeyXQWKXZFWHPFGHO-UHFFFAOYSA-N
XLogP2.41
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-Methylpyrimidin-4-yl)piperidin-1-yl]ethanol
CID 73439066
1-[4-(5-Methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 73440412
2-(Dimethylamino)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 95824567
1-[4-[2-(Dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-hydroxyethanone
CID 95840961
1-[3-[2-(Dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-hydroxyethanone
CID 110269090
4-({1-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}carbonyl)morpholine
CID 56865915
(4S)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-4-morpholin-4-ylpentan-1-one
CID 100067985
(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[[(4-ethyl-5-methylpyrimidin-2-yl)amino]methyl]morpholin-3-one
CID 125168632
N-(2-methoxyethyl)-N-methyl-4-propan-2-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 58115777
1-[4-(5-Fluoropyrimidin-4-yl)piperidin-1-yl]ethanone
CID 58327660
4-(5-Fluoro-4-propan-2-ylpyrimidin-2-yl)morpholine
CID 59618121
5-Methyl-4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrimidine
CID 86286240

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 118780339) is 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is Cc1cncnc1C1CCN(C(=O)COCC(F)(F)C(F)F)CC1.
What is the InChIKey of 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is XQWKXZFWHPFGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N3O2/c1-10-6-20-9-21-13(10)11-2-4-22(5-3-11)12(23)7-24-8-15(18,19)14(16)17/h6,9,11,14H,2-5,7-8H2,1H3.
What are the key properties of 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 349.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 118780339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).