N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide

C22H20F3N3O2 — CID 67405145

IUPACN-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC[C@@H](C)n2c(C)cc3c(C(F)(F)F)c(C#N)ccc32)cc1
InChIInChI=1S/C22H20F3N3O2/c1-13-10-19-20(9-4-16(11-26)21(19)22(23,24)25)28(13)14(2)12-30-18-7-5-17(6-8-18)27-15(3)29/h4-10,14H,12H2,1-3H3,(H,27,29)/t14-/m1/s1
InChIKeyFEGUGSLTCCZRPQ-CQSZACIVSA-N
MW415.42 g/mol
LogP5.44
Rot. Bonds5

About N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide

N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide (PubChem CID 67405145) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide
PubChem CID67405145
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC[C@@H](C)n2c(C)cc3c(C(F)(F)F)c(C#N)ccc32)cc1
InChIInChI=1S/C22H20F3N3O2/c1-13-10-19-20(9-4-16(11-26)21(19)22(23,24)25)28(13)14(2)12-30-18-7-5-17(6-8-18)27-15(3)29/h4-10,14H,12H2,1-3H3,(H,27,29)/t14-/m1/s1
InChIKeyFEGUGSLTCCZRPQ-CQSZACIVSA-N
XLogP5.44
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(1-methylsulfanylpropan-2-yl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86709162
1-(3-hydroxy-3-methylbutan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
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1-(2-hydroxypropyl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67403809
N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
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N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
CID 91110471
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
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(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
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CID 65483769
[5-cyano-4-(trifluoromethyl)indol-1-yl] 3,3-dimethylbutanoate
CID 24984620
N-[4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]acetamide
CID 114265317
3-(4-acetamidophenoxy)-N-(4-cyano-3-iodophenyl)-2-hydroxy-2-methylpropanamide
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N-(4-acetamidophenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide?
The IUPAC name of N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide (CID 67405145) is N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide is CC(=O)Nc1ccc(OC[C@@H](C)n2c(C)cc3c(C(F)(F)F)c(C#N)ccc32)cc1.
What is the InChIKey of N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide?
The InChIKey is FEGUGSLTCCZRPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-13-10-19-20(9-4-16(11-26)21(19)22(23,24)25)28(13)14(2)12-30-18-7-5-17(6-8-18)27-15(3)29/h4-10,14H,12H2,1-3H3,(H,27,29)/t14-/m1/s1.
What are the key properties of N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide?
N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide has a molecular weight of 415.42 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-[5-cyano-2-methyl-4-(trifluoromethyl)indol-1-yl]propoxy]phenyl]acetamide is sourced from PubChem (CID 67405145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).