2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine

C18H21F3N4 — CID 30980798

IUPAC2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine
SMILESC[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21F3N4/c1-14(12-15-4-2-5-16(13-15)18(19,20)21)24-8-10-25(11-9-24)17-22-6-3-7-23-17/h2-7,13-14H,8-12H2,1H3/t14-/m0/s1
InChIKeyWOKZQGQSFVJVHL-AWEZNQCLSA-N
MW350.39 g/mol
LogP3.25
Rot. Bonds4

About 2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine

2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine (PubChem CID 30980798) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine
PubChem CID30980798
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine
SMILESC[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21F3N4/c1-14(12-15-4-2-5-16(13-15)18(19,20)21)24-8-10-25(11-9-24)17-22-6-3-7-23-17/h2-7,13-14H,8-12H2,1H3/t14-/m0/s1
InChIKeyWOKZQGQSFVJVHL-AWEZNQCLSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-4-[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 1375720
1-phenyl-4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 782196
5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 95146921
1-(4-phenylbutan-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2846572
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
1-(2-methyl-3-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 105123435
1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268262
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile
CID 60811985
4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45209271
1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268551

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine (CID 30980798) is 2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine is C[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine?
The InChIKey is WOKZQGQSFVJVHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-14(12-15-4-2-5-16(13-15)18(19,20)21)24-8-10-25(11-9-24)17-22-6-3-7-23-17/h2-7,13-14H,8-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine?
2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine has a molecular weight of 350.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 30980798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).