(1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol

C20H19F3N2OS — CID 141114702

IUPAC(1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESO[C@H](c1nccs1)[C@H](Cc1ccc(C(F)(F)F)cc1)NCc1ccccc1
InChIInChI=1S/C20H19F3N2OS/c21-20(22,23)16-8-6-14(7-9-16)12-17(18(26)19-24-10-11-27-19)25-13-15-4-2-1-3-5-15/h1-11,17-18,25-26H,12-13H2/t17-,18-/m0/s1
InChIKeyPJCQYGHAEBGIDG-ROUUACIJSA-N
MW392.45 g/mol
LogP4.60
Rot. Bonds7

About (1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol

(1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 141114702) has the molecular formula C20H19F3N2OS and a molecular weight of 392.45 g/mol. Its IUPAC name is (1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID141114702
Molecular FormulaC20H19F3N2OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name(1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESO[C@H](c1nccs1)[C@H](Cc1ccc(C(F)(F)F)cc1)NCc1ccccc1
InChIInChI=1S/C20H19F3N2OS/c21-20(22,23)16-8-6-14(7-9-16)12-17(18(26)19-24-10-11-27-19)25-13-15-4-2-1-3-5-15/h1-11,17-18,25-26H,12-13H2/t17-,18-/m0/s1
InChIKeyPJCQYGHAEBGIDG-ROUUACIJSA-N
XLogP4.60
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of (1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol (CID 141114702) is (1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol is O[C@H](c1nccs1)[C@H](Cc1ccc(C(F)(F)F)cc1)NCc1ccccc1.
What is the InChIKey of (1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is PJCQYGHAEBGIDG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H19F3N2OS/c21-20(22,23)16-8-6-14(7-9-16)12-17(18(26)19-24-10-11-27-19)25-13-15-4-2-1-3-5-15/h1-11,17-18,25-26H,12-13H2/t17-,18-/m0/s1.
What are the key properties of (1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol?
(1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 392.45 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(benzylamino)-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 141114702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).