(2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol

C23H30BrF3N2OS — CID 143905395

IUPAC(2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)Sc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C23H30BrF3N2OS/c1-22(2,11-7-10-17-8-5-4-6-9-17)28-15-20(30)16-29(3)31-21-13-18(23(25,26)27)12-19(24)14-21/h4-6,8-9,12-14,20,28,30H,7,10-11,15-16H2,1-3H3/t20-/m1/s1
InChIKeyIBHZOWWAVQJFGQ-HXUWFJFHSA-N
MW519.47 g/mol
LogP6.16
Rot. Bonds11

About (2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol

(2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol (PubChem CID 143905395) has the molecular formula C23H30BrF3N2OS and a molecular weight of 519.47 g/mol. Its IUPAC name is (2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol
PubChem CID143905395
Molecular FormulaC23H30BrF3N2OS
Molecular Weight519.47 g/mol
Exact Mass518.12
IUPAC Name(2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)Sc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C23H30BrF3N2OS/c1-22(2,11-7-10-17-8-5-4-6-9-17)28-15-20(30)16-29(3)31-21-13-18(23(25,26)27)12-19(24)14-21/h4-6,8-9,12-14,20,28,30H,7,10-11,15-16H2,1-3H3/t20-/m1/s1
InChIKeyIBHZOWWAVQJFGQ-HXUWFJFHSA-N
XLogP6.16
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol?
The IUPAC name of (2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol (CID 143905395) is (2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)Sc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol?
The InChIKey is IBHZOWWAVQJFGQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30BrF3N2OS/c1-22(2,11-7-10-17-8-5-4-6-9-17)28-15-20(30)16-29(3)31-21-13-18(23(25,26)27)12-19(24)14-21/h4-6,8-9,12-14,20,28,30H,7,10-11,15-16H2,1-3H3/t20-/m1/s1.
What are the key properties of (2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol?
(2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol has a molecular weight of 519.47 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 143905395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).