(2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol

C19H23F3N4OS — CID 7176675

IUPAC(2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
SMILESO[C@@H](CSc1ccccc1)CN1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H23F3N4OS/c20-19(21,22)17-6-9-23-18(25-17)24-14-7-10-26(11-8-14)12-15(27)13-28-16-4-2-1-3-5-16/h1-6,9,14-15,27H,7-8,10-13H2,(H,23,24,25)/t15-/m1/s1
InChIKeyNALRVUKYUOFNRE-OAHLLOKOSA-N
MW412.48 g/mol
LogP3.52
Rot. Bonds7

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

(2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol (PubChem CID 7176675) has the molecular formula C19H23F3N4OS and a molecular weight of 412.48 g/mol. Its IUPAC name is (2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
PubChem CID7176675
Molecular FormulaC19H23F3N4OS
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name(2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
SMILESO[C@@H](CSc1ccccc1)CN1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H23F3N4OS/c20-19(21,22)17-6-9-23-18(25-17)24-14-7-10-26(11-8-14)12-15(27)13-28-16-4-2-1-3-5-16/h1-6,9,14-15,27H,7-8,10-13H2,(H,23,24,25)/t15-/m1/s1
InChIKeyNALRVUKYUOFNRE-OAHLLOKOSA-N
XLogP3.52
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol (CID 7176675) is (2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol is O[C@@H](CSc1ccccc1)CN1CCC(Nc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of (2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol?
The InChIKey is NALRVUKYUOFNRE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23F3N4OS/c20-19(21,22)17-6-9-23-18(25-17)24-14-7-10-26(11-8-14)12-15(27)13-28-16-4-2-1-3-5-16/h1-6,9,14-15,27H,7-8,10-13H2,(H,23,24,25)/t15-/m1/s1.
What are the key properties of (2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol?
(2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol has a molecular weight of 412.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-phenylsulfanyl-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 7176675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).