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

C28H29F3N4O3 — CID 93156737

IUPAC2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H29F3N4O3/c29-28(30,31)21-9-7-19(8-10-21)16-35(12-11-20-14-32-24-6-2-1-5-23(20)24)17-26-34-25(18-38-26)27(36)33-15-22-4-3-13-37-22/h1-2,5-10,14,18,22,32H,3-4,11-13,15-17H2,(H,33,36)/t22-/m0/s1
InChIKeyGJLOQVNPMBGZPE-QFIPXVFZSA-N
MW526.56 g/mol
LogP5.33
Rot. Bonds10

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

2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93156737) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID93156737
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H29F3N4O3/c29-28(30,31)21-9-7-19(8-10-21)16-35(12-11-20-14-32-24-6-2-1-5-23(20)24)17-26-34-25(18-38-26)27(36)33-15-22-4-3-13-37-22/h1-2,5-10,14,18,22,32H,3-4,11-13,15-17H2,(H,33,36)/t22-/m0/s1
InChIKeyGJLOQVNPMBGZPE-QFIPXVFZSA-N
XLogP5.33
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93155295
2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000234
2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000113
2-[[benzyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156932
2-[[benzyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002434
2-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156748
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
N-cyclopropyl-2-[[furan-3-ylmethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833753
2-[[furan-3-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42831940
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-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93155434

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is O=C(NC[C@@H]1CCCO1)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-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is GJLOQVNPMBGZPE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c29-28(30,31)21-9-7-19(8-10-21)16-35(12-11-20-14-32-24-6-2-1-5-23(20)24)17-26-34-25(18-38-26)27(36)33-15-22-4-3-13-37-22/h1-2,5-10,14,18,22,32H,3-4,11-13,15-17H2,(H,33,36)/t22-/m0/s1.
What are the key properties of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 5.33, 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-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93156737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).