N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

C26H25F6NO3S — CID 126645986

IUPACN-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCS(=O)(=O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(F)(F)c2ccc(F)cc2)c1
InChIInChI=1S/C26H25F6NO3S/c1-37(34,35)24-8-3-7-23(16-24)36-14-4-13-33(17-19-5-2-6-21(15-19)26(30,31)32)18-25(28,29)20-9-11-22(27)12-10-20/h2-3,5-12,15-16H,4,13-14,17-18H2,1H3
InChIKeyUDWVYGNZXDSNNS-UHFFFAOYSA-N
MW545.55 g/mol
LogP6.31
Rot. Bonds11

About N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 126645986) has the molecular formula C26H25F6NO3S and a molecular weight of 545.55 g/mol. Its IUPAC name is N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID126645986
Molecular FormulaC26H25F6NO3S
Molecular Weight545.55 g/mol
Exact Mass545.15
IUPAC NameN-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCS(=O)(=O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(F)(F)c2ccc(F)cc2)c1
InChIInChI=1S/C26H25F6NO3S/c1-37(34,35)24-8-3-7-23(16-24)36-14-4-13-33(17-19-5-2-6-21(15-19)26(30,31)32)18-25(28,29)20-9-11-22(27)12-10-20/h2-3,5-12,15-16H,4,13-14,17-18H2,1H3
InChIKeyUDWVYGNZXDSNNS-UHFFFAOYSA-N
XLogP6.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde
CID 126645790
2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646596
2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid
CID 126646259
1-[4-[3-[2-(4-fluorophenyl)propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646488
1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646004
2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol
CID 126646446
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-2-phenylpropan-1-amine
CID 126646320
2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid
CID 126646161
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine
CID 126646134
methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate
CID 137441198
N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide
CID 126646349
1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol
CID 126646306

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 126645986) is N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is CS(=O)(=O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(F)(F)c2ccc(F)cc2)c1.
What is the InChIKey of N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is UDWVYGNZXDSNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6NO3S/c1-37(34,35)24-8-3-7-23(16-24)36-14-4-13-33(17-19-5-2-6-21(15-19)26(30,31)32)18-25(28,29)20-9-11-22(27)12-10-20/h2-3,5-12,15-16H,4,13-14,17-18H2,1H3.
What are the key properties of N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 545.55 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(3-methylsulfonylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 126645986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).