(1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol

C22H26Cl2F3NOS — CID 90341744

IUPAC(1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol
SMILESCC(C)(C)SC[C@@H](CC(F)(F)F)N[C@H](c1ccc(Cl)cc1)[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C22H26Cl2F3NOS/c1-21(2,3)30-13-18(12-22(25,26)27)28-19(14-7-9-16(23)10-8-14)20(29)15-5-4-6-17(24)11-15/h4-11,18-20,28-29H,12-13H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyAFZQVNVGYNNWOW-VAMGGRTRSA-N
MW480.42 g/mol
LogP7.21
Rot. Bonds8

About (1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol

(1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol (PubChem CID 90341744) has the molecular formula C22H26Cl2F3NOS and a molecular weight of 480.42 g/mol. Its IUPAC name is (1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name(1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol
PubChem CID90341744
Molecular FormulaC22H26Cl2F3NOS
Molecular Weight480.42 g/mol
Exact Mass479.11
IUPAC Name(1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol
SMILESCC(C)(C)SC[C@@H](CC(F)(F)F)N[C@H](c1ccc(Cl)cc1)[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C22H26Cl2F3NOS/c1-21(2,3)30-13-18(12-22(25,26)27)28-19(14-7-9-16(23)10-8-14)20(29)15-5-4-6-17(24)11-15/h4-11,18-20,28-29H,12-13H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyAFZQVNVGYNNWOW-VAMGGRTRSA-N
XLogP7.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol?
The IUPAC name of (1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol (CID 90341744) is (1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol.
What is the SMILES notation for (1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol?
The canonical SMILES for (1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol is CC(C)(C)SC[C@@H](CC(F)(F)F)N[C@H](c1ccc(Cl)cc1)[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of (1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol?
The InChIKey is AFZQVNVGYNNWOW-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H26Cl2F3NOS/c1-21(2,3)30-13-18(12-22(25,26)27)28-19(14-7-9-16(23)10-8-14)20(29)15-5-4-6-17(24)11-15/h4-11,18-20,28-29H,12-13H2,1-3H3/t18-,19-,20-/m1/s1.
What are the key properties of (1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol?
(1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol has a molecular weight of 480.42 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[[(2R)-1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl]amino]-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol is sourced from PubChem (CID 90341744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).