[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid

C20H21F5N4O3 — CID 143151088

IUPAC[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid
SMILESNC(Cc1cc(F)ccc1F)C1CCN(C(=O)c2ccnc(C(F)(F)F)n2)CC1.O=CO
InChIInChI=1S/C19H19F5N4O.CH2O2/c20-13-1-2-14(21)12(9-13)10-15(25)11-4-7-28(8-5-11)17(29)16-3-6-26-18(27-16)19(22,23)24;2-1-3/h1-3,6,9,11,15H,4-5,7-8,10,25H2;1H,(H,2,3)
InChIKeyOPBLDXRFRNXFIN-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.90
Rot. Bonds4

About [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid

[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid (PubChem CID 143151088) has the molecular formula C20H21F5N4O3 and a molecular weight of 460.40 g/mol. Its IUPAC name is [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid.

Molecular Properties

Compound Name[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid
PubChem CID143151088
Molecular FormulaC20H21F5N4O3
Molecular Weight460.40 g/mol
Exact Mass460.15
IUPAC Name[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid
SMILESNC(Cc1cc(F)ccc1F)C1CCN(C(=O)c2ccnc(C(F)(F)F)n2)CC1.O=CO
InChIInChI=1S/C19H19F5N4O.CH2O2/c20-13-1-2-14(21)12(9-13)10-15(25)11-4-7-28(8-5-11)17(29)16-3-6-26-18(27-16)19(22,23)24;2-1-3/h1-3,6,9,11,15H,4-5,7-8,10,25H2;1H,(H,2,3)
InChIKeyOPBLDXRFRNXFIN-UHFFFAOYSA-N
XLogP2.90
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyrimidine-4-carboxamide, 59
CID 44520943
Pyrimidine-4-carboxamide, 61
CID 44520944
Pyrimidine-4-carboxamide, 60
CID 44520957
Pyrimidine-4-carboxamide, 62
CID 44520958
2,6-difluoro-N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16275811
6-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propanoyl]-2-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540077
N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
CID 148299602
N-(4-fluorobenzyl)-2-(2-pyridinyl)-4-(trifluoromethyl)-5-pyrimidinecarboxamide
CID 1475155
(R)-(4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidin-1-yl)(2,5-dimethylpyrimidin-4-yl)methanone
CID 44591848
(S)-5-oxo-4-(2-phenylpyrimidine-4-carboxamido)-5-(4-(propionyloxy)piperazin-1-yl)pentanoic acid
CID 45271082
5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide
CID 71456403
N-(1-cyclohexylpiperidin-4-yl)-6-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 162655850

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid?
The IUPAC name of [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid (CID 143151088) is [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid.
What is the SMILES notation for [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid?
The canonical SMILES for [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid is NC(Cc1cc(F)ccc1F)C1CCN(C(=O)c2ccnc(C(F)(F)F)n2)CC1.O=CO.
What is the InChIKey of [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid?
The InChIKey is OPBLDXRFRNXFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N4O.CH2O2/c20-13-1-2-14(21)12(9-13)10-15(25)11-4-7-28(8-5-11)17(29)16-3-6-26-18(27-16)19(22,23)24;2-1-3/h1-3,6,9,11,15H,4-5,7-8,10,25H2;1H,(H,2,3).
What are the key properties of [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid?
[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid has a molecular weight of 460.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-4-yl]methanone;formic acid is sourced from PubChem (CID 143151088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).