4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one

C23H25F3N6O — CID 125018309

IUPAC4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCNc1ncccn1)N1CCCC[C@H]1c1[nH]ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N6O/c24-23(25,26)17-9-7-16(8-10-17)18-15-30-31-21(18)19-5-1-2-14-32(19)20(33)6-3-11-27-22-28-12-4-13-29-22/h4,7-10,12-13,15,19H,1-3,5-6,11,14H2,(H,30,31)(H,27,28,29)/t19-/m0/s1
InChIKeyXNWGVKPSVHYXOA-IBGZPJMESA-N
MW458.49 g/mol
LogP4.83
Rot. Bonds7

About 4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one

4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one (PubChem CID 125018309) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one
PubChem CID125018309
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCNc1ncccn1)N1CCCC[C@H]1c1[nH]ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H25F3N6O/c24-23(25,26)17-9-7-16(8-10-17)18-15-30-31-21(18)19-5-1-2-14-32(19)20(33)6-3-11-27-22-28-12-4-13-29-22/h4,7-10,12-13,15,19H,1-3,5-6,11,14H2,(H,30,31)(H,27,28,29)/t19-/m0/s1
InChIKeyXNWGVKPSVHYXOA-IBGZPJMESA-N
XLogP4.83
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-oxo-3-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propyl]piperidine-2,6-dione
CID 125012266
N-[2-oxo-2-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 125019902
[4-(2-methoxyethoxy)phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 110076044
1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 125006692
[4-(pyrazol-1-ylmethyl)phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 132773606
4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 92573114
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 132780300
[3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 132780299
2-(2-fluorophenyl)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 92572498
[3-(imidazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 129457542
cyclohexyl-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110218063
[3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 129453410

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one (CID 125018309) is 4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one is O=C(CCCNc1ncccn1)N1CCCC[C@H]1c1[nH]ncc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one?
The InChIKey is XNWGVKPSVHYXOA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25F3N6O/c24-23(25,26)17-9-7-16(8-10-17)18-15-30-31-21(18)19-5-1-2-14-32(19)20(33)6-3-11-27-22-28-12-4-13-29-22/h4,7-10,12-13,15,19H,1-3,5-6,11,14H2,(H,30,31)(H,27,28,29)/t19-/m0/s1.
What are the key properties of 4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one?
4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one has a molecular weight of 458.49 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 125018309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).