[[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium

C25H24F3NO4S — CID 175965305

IUPAC[[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium
SMILESCCOC(=O)C[C@H](N[S+]([O-])c1ccc(C)cc1)c1ccc(OC(F)(F)F)c(-c2ccccc2)c1
InChIInChI=1S/C25H24F3NO4S/c1-3-32-24(30)16-22(29-34(31)20-12-9-17(2)10-13-20)19-11-14-23(33-25(26,27)28)21(15-19)18-7-5-4-6-8-18/h4-15,22,29H,3,16H2,1-2H3/t22-,34?/m0/s1
InChIKeyMQBXIDDXZMZUQH-DAXAVGQISA-N
MW491.53 g/mol
LogP5.87
Rot. Bonds9

About [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium

[[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium (PubChem CID 175965305) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium.

Molecular Properties

Compound Name[[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium
PubChem CID175965305
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name[[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium
SMILESCCOC(=O)C[C@H](N[S+]([O-])c1ccc(C)cc1)c1ccc(OC(F)(F)F)c(-c2ccccc2)c1
InChIInChI=1S/C25H24F3NO4S/c1-3-32-24(30)16-22(29-34(31)20-12-9-17(2)10-13-20)19-11-14-23(33-25(26,27)28)21(15-19)18-7-5-4-6-8-18/h4-15,22,29H,3,16H2,1-2H3/t22-,34?/m0/s1
InChIKeyMQBXIDDXZMZUQH-DAXAVGQISA-N
XLogP5.87
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium with MolForge

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Related Compounds

ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175004873
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
(3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 135367055
tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium
CID 148741232
ethyl 3-anilino-3-(3,4-dimethoxyphenyl)propanoate
CID 10782581
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641
ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 164861953
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543

Frequently Asked Questions

What is the IUPAC name of [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium?
The IUPAC name of [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium (CID 175965305) is [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium.
What is the SMILES notation for [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium?
The canonical SMILES for [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium is CCOC(=O)C[C@H](N[S+]([O-])c1ccc(C)cc1)c1ccc(OC(F)(F)F)c(-c2ccccc2)c1.
What is the InChIKey of [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium?
The InChIKey is MQBXIDDXZMZUQH-DAXAVGQISA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-3-32-24(30)16-22(29-34(31)20-12-9-17(2)10-13-20)19-11-14-23(33-25(26,27)28)21(15-19)18-7-5-4-6-8-18/h4-15,22,29H,3,16H2,1-2H3/t22-,34?/m0/s1.
What are the key properties of [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium?
[[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium has a molecular weight of 491.53 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium is sourced from PubChem (CID 175965305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).