1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol

C32H43FN2OS — CID 143905652

IUPAC1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol
SMILESCCCc1ccc(F)cc1-c1ccc(SN(C)CC(O)CNC(C)(C)CCCc2ccccc2)cc1C
InChIInChI=1S/C32H43FN2OS/c1-6-11-26-15-16-27(33)21-31(26)30-18-17-29(20-24(30)2)37-35(5)23-28(36)22-34-32(3,4)19-10-14-25-12-8-7-9-13-25/h7-9,12-13,15-18,20-21,28,34,36H,6,10-11,14,19,22-23H2,1-5H3
InChIKeyLADDFGNRDXPRGZ-UHFFFAOYSA-N
MW522.77 g/mol
LogP7.44
Rot. Bonds14

About 1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol

1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol (PubChem CID 143905652) has the molecular formula C32H43FN2OS and a molecular weight of 522.77 g/mol. Its IUPAC name is 1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol
PubChem CID143905652
Molecular FormulaC32H43FN2OS
Molecular Weight522.77 g/mol
Exact Mass522.31
IUPAC Name1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol
SMILESCCCc1ccc(F)cc1-c1ccc(SN(C)CC(O)CNC(C)(C)CCCc2ccccc2)cc1C
InChIInChI=1S/C32H43FN2OS/c1-6-11-26-15-16-27(33)21-31(26)30-18-17-29(20-24(30)2)37-35(5)23-28(36)22-34-32(3,4)19-10-14-25-12-8-7-9-13-25/h7-9,12-13,15-18,20-21,28,34,36H,6,10-11,14,19,22-23H2,1-5H3
InChIKeyLADDFGNRDXPRGZ-UHFFFAOYSA-N
XLogP7.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 57.44
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 1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol (CID 143905652) is 1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol is CCCc1ccc(F)cc1-c1ccc(SN(C)CC(O)CNC(C)(C)CCCc2ccccc2)cc1C.
What is the InChIKey of 1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol?
The InChIKey is LADDFGNRDXPRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN2OS/c1-6-11-26-15-16-27(33)21-31(26)30-18-17-29(20-24(30)2)37-35(5)23-28(36)22-34-32(3,4)19-10-14-25-12-8-7-9-13-25/h7-9,12-13,15-18,20-21,28,34,36H,6,10-11,14,19,22-23H2,1-5H3.
What are the key properties of 1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol?
1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol has a molecular weight of 522.77 g/mol, XLogP of 7.44, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-fluoro-2-propylphenyl)-3-methylphenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 143905652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).