3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C15H22F3N5O2 — CID 146218844

IUPAC3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESC[C@H](O)CNCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H22F3N5O2/c1-11(24)8-19-3-2-13(25)22-4-6-23(7-5-22)14-20-9-12(10-21-14)15(16,17)18/h9-11,19,24H,2-8H2,1H3/t11-/m0/s1
InChIKeyLXECZUOMHMDACB-NSHDSACASA-N
MW361.37 g/mol
LogP0.50
Rot. Bonds6

About 3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 146218844) has the molecular formula C15H22F3N5O2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID146218844
Molecular FormulaC15H22F3N5O2
Molecular Weight361.37 g/mol
Exact Mass361.17
IUPAC Name3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESC[C@H](O)CNCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H22F3N5O2/c1-11(24)8-19-3-2-13(25)22-4-6-23(7-5-22)14-20-9-12(10-21-14)15(16,17)18/h9-11,19,24H,2-8H2,1H3/t11-/m0/s1
InChIKeyLXECZUOMHMDACB-NSHDSACASA-N
XLogP0.50
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one;hydrochloride
CID 171493025
3-[(2S)-2-hydroxypropoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218314
4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219630
2-(2-aminopropylamino)oxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 174227916
1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid
CID 174218118
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
4-[[(2S)-1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219283
tert-butyl N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]carbamate
CID 171493245
3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 158324442
5-chloro-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]sulfanyl-1H-pyridazin-6-one
CID 146219496
methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358292

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 146218844) is 3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is C[C@H](O)CNCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is LXECZUOMHMDACB-NSHDSACASA-N. The full InChI is InChI=1S/C15H22F3N5O2/c1-11(24)8-19-3-2-13(25)22-4-6-23(7-5-22)14-20-9-12(10-21-14)15(16,17)18/h9-11,19,24H,2-8H2,1H3/t11-/m0/s1.
What are the key properties of 3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 361.37 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-hydroxypropyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 146218844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).