3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide

C20H16F7N3O — CID 582592

IUPAC3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide
SMILESO=C(NC(NCCc1c[nH]c2ccccc12)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C20H16F7N3O/c21-14-5-3-4-12(10-14)17(31)30-18(19(22,23)24,20(25,26)27)29-9-8-13-11-28-16-7-2-1-6-15(13)16/h1-7,10-11,28-29H,8-9H2,(H,30,31)
InChIKeyGJTCXGJKOOIOJG-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.69
Rot. Bonds6

About 3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide

3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide (PubChem CID 582592) has the molecular formula C20H16F7N3O and a molecular weight of 447.35 g/mol. Its IUPAC name is 3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide
PubChem CID582592
Molecular FormulaC20H16F7N3O
Molecular Weight447.35 g/mol
Exact Mass447.12
IUPAC Name3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide
SMILESO=C(NC(NCCc1c[nH]c2ccccc12)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C20H16F7N3O/c21-14-5-3-4-12(10-14)17(31)30-18(19(22,23)24,20(25,26)27)29-9-8-13-11-28-16-7-2-1-6-15(13)16/h1-7,10-11,28-29H,8-9H2,(H,30,31)
InChIKeyGJTCXGJKOOIOJG-UHFFFAOYSA-N
XLogP4.69
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide
CID 571679
2-(1H-indol-3-yl)-N-(trifluoromethyl)ethanamine
CID 54050405
5-fluoro-2-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 175363337
3-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 787235
2-bromo-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 26245347
N-tert-butyl-3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzamide
CID 109065045
[2-(3-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 8675713
N-(3-fluorophenyl)-6-[2-(1H-indol-3-yl)ethylamino]pyridine-3-carboxamide
CID 109159728
1-N-[2-(1H-indol-3-yl)ethyl]-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052528
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
3-N,3-N-diethyl-1-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-dicarboxamide
CID 109055657
1-N-[2-(1H-indol-3-yl)ethyl]-3-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109050911

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide (CID 582592) is 3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide is O=C(NC(NCCc1c[nH]c2ccccc12)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide?
The InChIKey is GJTCXGJKOOIOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7N3O/c21-14-5-3-4-12(10-14)17(31)30-18(19(22,23)24,20(25,26)27)29-9-8-13-11-28-16-7-2-1-6-15(13)16/h1-7,10-11,28-29H,8-9H2,(H,30,31).
What are the key properties of 3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide?
3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide has a molecular weight of 447.35 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide is sourced from PubChem (CID 582592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).