4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide

C21H20F4N4O3 — CID 16723107

IUPAC4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(NC)c1c(O)[nH]c2ccccc12
InChIInChI=1S/C21H20F4N4O3/c1-26-16(15-12-5-3-4-6-14(12)28-19(15)31)17(20(32)27-2)29-18(30)11-8-7-10(22)9-13(11)21(23,24)25/h3-9,16-17,26,28,31H,1-2H3,(H,27,32)(H,29,30)
InChIKeyBUJWBDNBDNOYFG-UHFFFAOYSA-N
MW452.41 g/mol
LogP2.84
Rot. Bonds6

About 4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide

4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 16723107) has the molecular formula C21H20F4N4O3 and a molecular weight of 452.41 g/mol. Its IUPAC name is 4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID16723107
Molecular FormulaC21H20F4N4O3
Molecular Weight452.41 g/mol
Exact Mass452.15
IUPAC Name4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(NC)c1c(O)[nH]c2ccccc12
InChIInChI=1S/C21H20F4N4O3/c1-26-16(15-12-5-3-4-6-14(12)28-19(15)31)17(20(32)27-2)29-18(30)11-8-7-10(22)9-13(11)21(23,24)25/h3-9,16-17,26,28,31H,1-2H3,(H,27,32)(H,29,30)
InChIKeyBUJWBDNBDNOYFG-UHFFFAOYSA-N
XLogP2.84
TPSA106.25 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,4-dihydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 59432149
4-fluoro-N-[1-hydroxy-3-(methylamino)-3-oxo-1-pyridin-3-ylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 59718431
[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-3-oxo-1-thiophen-2-ylpropyl] N,N-dimethylcarbamate
CID 11525462
[(Z)-2-chloro-4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-5-(methylamino)-5-oxo-1-phenylpent-1-en-3-yl] N,N-dimethylcarbamate
CID 59432163
[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate
CID 58899083
[1-(3-fluoro-2-methylphenyl)-2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-3-oxopropyl] N,N-dimethylcarbamate
CID 67356337
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid
CID 142778835
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
N-[3-methyl-1-(methylamino)-3-[2-methyl-4-(methylamino)-4-oxo-3-[[2-(trifluoromethyl)benzoyl]amino]butan-2-yl]oxy-1-oxobutan-2-yl]-2-(trifluoromethyl)benzamide
CID 142762376
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117108344
4-fluoro-2-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 115745769
4-fluoro-N-[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]-2-(trifluoromethyl)benzamide
CID 124574185

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide (CID 16723107) is 4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide is CNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(NC)c1c(O)[nH]c2ccccc12.
What is the InChIKey of 4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is BUJWBDNBDNOYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O3/c1-26-16(15-12-5-3-4-6-14(12)28-19(15)31)17(20(32)27-2)29-18(30)11-8-7-10(22)9-13(11)21(23,24)25/h3-9,16-17,26,28,31H,1-2H3,(H,27,32)(H,29,30).
What are the key properties of 4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 452.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(2-hydroxy-1H-indol-3-yl)-1,3-bis(methylamino)-3-oxopropan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 16723107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).