2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

C19H20F3N5O3 — CID 133346925

IUPAC2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCc1cc(NCC2CCN(C(=O)C(F)(F)F)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H20F3N5O3/c1-12-9-16(25-17(24-12)14-3-2-4-15(10-14)27(29)30)23-11-13-5-7-26(8-6-13)18(28)19(20,21)22/h2-4,9-10,13H,5-8,11H2,1H3,(H,23,24,25)
InChIKeyNAIMFDRYACBKIZ-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.57
Rot. Bonds5

About 2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 133346925) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID133346925
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCc1cc(NCC2CCN(C(=O)C(F)(F)F)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H20F3N5O3/c1-12-9-16(25-17(24-12)14-3-2-4-15(10-14)27(29)30)23-11-13-5-7-26(8-6-13)18(28)19(20,21)22/h2-4,9-10,13H,5-8,11H2,1H3,(H,23,24,25)
InChIKeyNAIMFDRYACBKIZ-UHFFFAOYSA-N
XLogP3.57
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(3-nitrophenyl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 133305893
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
1-[4-[[(6-ethyl-2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 133472278
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133296105
N-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735
2,2,2-trifluoro-1-[4-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]piperidin-1-yl]ethanone
CID 71858340
6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133411695
6-methyl-2-pyridin-3-yl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-4-amine
CID 133302283

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (CID 133346925) is 2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is Cc1cc(NCC2CCN(C(=O)C(F)(F)F)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is NAIMFDRYACBKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-12-9-16(25-17(24-12)14-3-2-4-15(10-14)27(29)30)23-11-13-5-7-26(8-6-13)18(28)19(20,21)22/h2-4,9-10,13H,5-8,11H2,1H3,(H,23,24,25).
What are the key properties of 2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 423.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 133346925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).