cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C16H21F3N4O3 — CID 154887318

IUPACcyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCCC(CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c19-13(12-4-5-12)18-8-1-3-11(10-18)9-17-14-15-6-2-7-16-14;3-2(4,5)1(6)7/h2,6-7,11-12H,1,3-5,8-10H2,(H,15,16,17);(H,6,7)
InChIKeyUBAKKPLHLCEWBW-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.17
Rot. Bonds4

About cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 154887318) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID154887318
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Namecyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCCC(CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c19-13(12-4-5-12)18-8-1-3-11(10-18)9-17-14-15-6-2-7-16-14;3-2(4,5)1(6)7/h2,6-7,11-12H,1,3-5,8-10H2,(H,15,16,17);(H,6,7)
InChIKeyUBAKKPLHLCEWBW-UHFFFAOYSA-N
XLogP2.17
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
CID 17590602
1-Pyrimidin-2-yl-piperidine-4-carboxylic acid cyclohexylamide
CID 24792244
N-(3-methoxypropyl)-1-(pyrimidin-2-yl)piperidine-4-carboxamide
CID 651470
N-(cyclohexylmethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3223371
N-Ethyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
CID 3224207
N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 51084899
N-[2-(pyrimidin-2-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 53501242
1-(cyclopropanecarbonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 53501322
1-N-cyclopropyl-4-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-1,4-dicarboxamide
CID 53501342
Tert-butyl 4-[2-(pyrimidin-2-ylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 53501656
1-butanoyl-N-[2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 53501867
N-[2-(pyrimidin-2-ylamino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 53502240

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 154887318) is cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC1)N1CCCC(CNc2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UBAKKPLHLCEWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.C2HF3O2/c19-13(12-4-5-12)18-8-1-3-11(10-18)9-17-14-15-6-2-7-16-14;3-2(4,5)1(6)7/h2,6-7,11-12H,1,3-5,8-10H2,(H,15,16,17);(H,6,7).
What are the key properties of cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 374.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).