[1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate

C28H24F5N3O3 — CID 46086123

IUPAC[1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(F)c2)c1NC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C28H24F5N3O3/c1-3-35(4-2)27(38)39-24-11-10-23-20(12-13-36(23)16-17-6-5-7-19(29)14-17)25(24)34-26(37)18-8-9-21(22(30)15-18)28(31,32)33/h5-15H,3-4,16H2,1-2H3,(H,34,37)
InChIKeyOWAKSYVRUJANLR-UHFFFAOYSA-N
MW545.51 g/mol
LogP7.08
Rot. Bonds7

About [1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate

[1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086123) has the molecular formula C28H24F5N3O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086123
Molecular FormulaC28H24F5N3O3
Molecular Weight545.51 g/mol
Exact Mass545.17
IUPAC Name[1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(F)c2)c1NC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C28H24F5N3O3/c1-3-35(4-2)27(38)39-24-11-10-23-20(12-13-36(23)16-17-6-5-7-19(29)14-17)25(24)34-26(37)18-8-9-21(22(30)15-18)28(31,32)33/h5-15H,3-4,16H2,1-2H3,(H,34,37)
InChIKeyOWAKSYVRUJANLR-UHFFFAOYSA-N
XLogP7.08
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086041
[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086039
[4-[(3,4-dimethoxybenzoyl)amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086150
[1-[(2-chlorophenyl)methyl]-4-[(3-fluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086100
[1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086160
[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 46086019
[4-[(6-chloro-2-fluoro-3-methylbenzoyl)amino]-1-[(3-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46089412
[4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086201
[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086113
[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086151
[4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086034
[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085609

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate (CID 46086123) is [1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(F)c2)c1NC(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is OWAKSYVRUJANLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N3O3/c1-3-35(4-2)27(38)39-24-11-10-23-20(12-13-36(23)16-17-6-5-7-19(29)14-17)25(24)34-26(37)18-8-9-21(22(30)15-18)28(31,32)33/h5-15H,3-4,16H2,1-2H3,(H,34,37).
What are the key properties of [1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate?
[1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 545.51 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).