[(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid

C16H22F3N5O4 — CID 146218725

IUPAC[(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
SMILESC[C@H](O)CN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)O
InChIInChI=1S/C16H22F3N5O4/c1-11(25)10-24(15(27)28)3-2-13(26)22-4-6-23(7-5-22)14-20-8-12(9-21-14)16(17,18)19/h8-9,11,25H,2-7,10H2,1H3,(H,27,28)/t11-/m0/s1
InChIKeyAZXGVXJFNRSMMX-NSHDSACASA-N
MW405.38 g/mol
LogP0.89
Rot. Bonds6

About [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid

[(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid (PubChem CID 146218725) has the molecular formula C16H22F3N5O4 and a molecular weight of 405.38 g/mol. Its IUPAC name is [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
PubChem CID146218725
Molecular FormulaC16H22F3N5O4
Molecular Weight405.38 g/mol
Exact Mass405.16
IUPAC Name[(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
SMILESC[C@H](O)CN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)O
InChIInChI=1S/C16H22F3N5O4/c1-11(25)10-24(15(27)28)3-2-13(26)22-4-6-23(7-5-22)14-20-8-12(9-21-14)16(17,18)19/h8-9,11,25H,2-7,10H2,1H3,(H,27,28)/t11-/m0/s1
InChIKeyAZXGVXJFNRSMMX-NSHDSACASA-N
XLogP0.89
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid with MolForge

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Related Compounds

(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022731
Ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 19023482
tert-butyl-[(2S)-3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamic acid
CID 69811730
2-Ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 70353155
1-[2-Methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid
CID 118917831
tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate
CID 118928476
3-[(2S)-2-hydroxypropoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218314
3-(2-Hydroxypropoxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218316
3-(1-Hydroxypropan-2-yloxy)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218363
Tert-butyl 4-(5-(trifluoromethyl)pyrimidin-2-yl)piperazine-1-carboxylate
CID 146218563
2-hydroxypropyl N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
CID 146218726
2-Hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
CID 146218727

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid?
The IUPAC name of [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid (CID 146218725) is [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid.
What is the SMILES notation for [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid?
The canonical SMILES for [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid is C[C@H](O)CN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)O.
What is the InChIKey of [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid?
The InChIKey is AZXGVXJFNRSMMX-NSHDSACASA-N. The full InChI is InChI=1S/C16H22F3N5O4/c1-11(25)10-24(15(27)28)3-2-13(26)22-4-6-23(7-5-22)14-20-8-12(9-21-14)16(17,18)19/h8-9,11,25H,2-7,10H2,1H3,(H,27,28)/t11-/m0/s1.
What are the key properties of [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid?
[(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid has a molecular weight of 405.38 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid is sourced from PubChem (CID 146218725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).