[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate

C27H23F5N2O2 — CID 46085609

IUPAC[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H23F5N2O2/c1-3-33(4-2)26(35)36-24-12-11-23-20(25(24)18-7-10-21(28)22(29)15-18)13-14-34(23)16-17-5-8-19(9-6-17)27(30,31)32/h5-15H,3-4,16H2,1-2H3
InChIKeySWIZCRNMUGINPA-UHFFFAOYSA-N
MW502.48 g/mol
LogP7.49
Rot. Bonds6

About [4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate

[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085609) has the molecular formula C27H23F5N2O2 and a molecular weight of 502.48 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46085609
Molecular FormulaC27H23F5N2O2
Molecular Weight502.48 g/mol
Exact Mass502.17
IUPAC Name[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H23F5N2O2/c1-3-33(4-2)26(35)36-24-12-11-23-20(25(24)18-7-10-21(28)22(29)15-18)13-14-34(23)16-17-5-8-19(9-6-17)27(30,31)32/h5-15H,3-4,16H2,1-2H3
InChIKeySWIZCRNMUGINPA-UHFFFAOYSA-N
XLogP7.49
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085343
[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085410
[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085711
[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085463
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085416
[4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085377
[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085337
[4-(3,5-difluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085411
[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46101275
[4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46081512
[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085383
[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085009

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate (CID 46085609) is [4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1-c1ccc(F)c(F)c1.
What is the InChIKey of [4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is SWIZCRNMUGINPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O2/c1-3-33(4-2)26(35)36-24-12-11-23-20(25(24)18-7-10-21(28)22(29)15-18)13-14-34(23)16-17-5-8-19(9-6-17)27(30,31)32/h5-15H,3-4,16H2,1-2H3.
What are the key properties of [4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 502.48 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).