(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol

C21H26F3NOS — CID 11502160

IUPAC(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol
SMILESCSc1ccc(-c2ccc([C@H](N[C@H](CO)CC(C)C)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H26F3NOS/c1-14(2)12-18(13-26)25-20(21(22,23)24)17-6-4-15(5-7-17)16-8-10-19(27-3)11-9-16/h4-11,14,18,20,25-26H,12-13H2,1-3H3/t18-,20-/m0/s1
InChIKeyQOPLTOKSXWOVPH-ICSRJNTNSA-N
MW397.51 g/mol
LogP5.68
Rot. Bonds8

About (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol

(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol (PubChem CID 11502160) has the molecular formula C21H26F3NOS and a molecular weight of 397.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol
PubChem CID11502160
Molecular FormulaC21H26F3NOS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol
SMILESCSc1ccc(-c2ccc([C@H](N[C@H](CO)CC(C)C)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H26F3NOS/c1-14(2)12-18(13-26)25-20(21(22,23)24)17-6-4-15(5-7-17)16-8-10-19(27-3)11-9-16/h4-11,14,18,20,25-26H,12-13H2,1-3H3/t18-,20-/m0/s1
InChIKeyQOPLTOKSXWOVPH-ICSRJNTNSA-N
XLogP5.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol?
The IUPAC name of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol (CID 11502160) is (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol.
What is the SMILES notation for (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol?
The canonical SMILES for (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol is CSc1ccc(-c2ccc([C@H](N[C@H](CO)CC(C)C)C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol?
The InChIKey is QOPLTOKSXWOVPH-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H26F3NOS/c1-14(2)12-18(13-26)25-20(21(22,23)24)17-6-4-15(5-7-17)16-8-10-19(27-3)11-9-16/h4-11,14,18,20,25-26H,12-13H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol?
(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol has a molecular weight of 397.51 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentan-1-ol is sourced from PubChem (CID 11502160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).