2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

C29H26F3N5O2 — CID 46000113

IUPAC2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H26F3N5O2/c30-29(31,32)23-9-7-20(8-10-23)17-37(13-11-22-16-34-25-6-2-1-5-24(22)25)18-27-36-26(19-39-27)28(38)35-15-21-4-3-12-33-14-21/h1-10,12,14,16,19,34H,11,13,15,17-18H2,(H,35,38)
InChIKeyWDWIERJFDHZEKU-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.74
Rot. Bonds10

About 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000113) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID46000113
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Name2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H26F3N5O2/c30-29(31,32)23-9-7-20(8-10-23)17-37(13-11-22-16-34-25-6-2-1-5-24(22)25)18-27-36-26(19-39-27)28(38)35-15-21-4-3-12-33-14-21/h1-10,12,14,16,19,34H,11,13,15,17-18H2,(H,35,38)
InChIKeyWDWIERJFDHZEKU-UHFFFAOYSA-N
XLogP5.74
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156737
N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000428
N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833750
2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 142579570
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001286
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833048
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002445
2-[[2-(1H-indol-3-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833164
N-cyclopropyl-2-[[furan-3-ylmethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833753
2-[[furan-2-ylmethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829521
2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98309458

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46000113) is 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCc1cccnc1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is WDWIERJFDHZEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c30-29(31,32)23-9-7-20(8-10-23)17-37(13-11-22-16-34-25-6-2-1-5-24(22)25)18-27-36-26(19-39-27)28(38)35-15-21-4-3-12-33-14-21/h1-10,12,14,16,19,34H,11,13,15,17-18H2,(H,35,38).
What are the key properties of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 533.55 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).