N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide

C24H21F3N4O2 — CID 171514620

IUPACN-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(-c1cn(CCOC)cn1)cn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N4O2/c1-3-23(32)29-17-6-9-22-19(12-17)20(21-14-30(15-28-21)10-11-33-2)13-31(22)18-7-4-16(5-8-18)24(25,26)27/h3-9,12-15H,1,10-11H2,2H3,(H,29,32)
InChIKeyQMEDSGZEUWUUHL-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.28
Rot. Bonds7

About N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide

N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide (PubChem CID 171514620) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
PubChem CID171514620
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC NameN-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(-c1cn(CCOC)cn1)cn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N4O2/c1-3-23(32)29-17-6-9-22-19(12-17)20(21-14-30(15-28-21)10-11-33-2)13-31(22)18-7-4-16(5-8-18)24(25,26)27/h3-9,12-15H,1,10-11H2,2H3,(H,29,32)
InChIKeyQMEDSGZEUWUUHL-UHFFFAOYSA-N
XLogP5.28
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
CID 171514621
N-[1-[4-(trifluoromethyl)phenyl]indazol-6-yl]prop-2-enamide
CID 169173148
N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide
CID 162379013
N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169173184
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 174226668
N-(1-methylbenzimidazol-5-yl)-4-(trifluoromethyl)benzamide
CID 110728545
3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4305072
N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide
CID 166414496
2-oxo-N-pyridin-4-yl-2-[1-[4-(trifluoromethyl)phenyl]indol-3-yl]acetamide
CID 46228024
N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide
CID 156881407
N-[4-fluoro-3-[[2-[(1-methylimidazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280429

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
The IUPAC name of N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide (CID 171514620) is N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)c(-c1cn(CCOC)cn1)cn2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
The InChIKey is QMEDSGZEUWUUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-3-23(32)29-17-6-9-22-19(12-17)20(21-14-30(15-28-21)10-11-33-2)13-31(22)18-7-4-16(5-8-18)24(25,26)27/h3-9,12-15H,1,10-11H2,2H3,(H,29,32).
What are the key properties of N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide has a molecular weight of 454.45 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 171514620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).