1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol

C18H21F3N4OS — CID 2795663

IUPAC1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
SMILESOC(CSc1ccccc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N4OS/c19-18(20,21)16-6-7-22-17(23-16)25-10-8-24(9-11-25)12-14(26)13-27-15-4-2-1-3-5-15/h1-7,14,26H,8-13H2
InChIKeySUQDQPNJIDCIMZ-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.77
Rot. Bonds6

About 1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol

1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol (PubChem CID 2795663) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
PubChem CID2795663
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
SMILESOC(CSc1ccccc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N4OS/c19-18(20,21)16-6-7-22-17(23-16)25-10-8-24(9-11-25)12-14(26)13-27-15-4-2-1-3-5-15/h1-7,14,26H,8-13H2
InChIKeySUQDQPNJIDCIMZ-UHFFFAOYSA-N
XLogP2.77
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 7176675
1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
CID 3583341
1-(furan-2-ylmethoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
CID 3852420
(2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol
CID 1476097
2-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 91660731
(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 92856413
[(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium
CID 7176609
(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 92856436
1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 67718397
(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 55544599
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 1476177

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol (CID 2795663) is 1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol is OC(CSc1ccccc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is SUQDQPNJIDCIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c19-18(20,21)16-6-7-22-17(23-16)25-10-8-24(9-11-25)12-14(26)13-27-15-4-2-1-3-5-15/h1-7,14,26H,8-13H2.
What are the key properties of 1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 398.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 2795663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).