5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid

C31H36F6N4O3 — CID 59512164

IUPAC5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid
SMILESCCN(CCC(C)(C)CC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1)CCC2
InChIInChI=1S/C31H36F6N4O3/c1-5-40(10-9-29(3,4)16-27(42)43)26-14-22-8-6-7-21(22)13-23(26)18-41(28-38-19(2)44-39-28)17-20-11-24(30(32,33)34)15-25(12-20)31(35,36)37/h11-15H,5-10,16-18H2,1-4H3,(H,42,43)
InChIKeyMJUYJQVEUHMKJY-UHFFFAOYSA-N
MW626.64 g/mol
LogP7.83
Rot. Bonds12

About 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid

5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid (PubChem CID 59512164) has the molecular formula C31H36F6N4O3 and a molecular weight of 626.64 g/mol. Its IUPAC name is 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid
PubChem CID59512164
Molecular FormulaC31H36F6N4O3
Molecular Weight626.64 g/mol
Exact Mass626.27
IUPAC Name5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid
SMILESCCN(CCC(C)(C)CC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1)CCC2
InChIInChI=1S/C31H36F6N4O3/c1-5-40(10-9-29(3,4)16-27(42)43)26-14-22-8-6-7-21(22)13-23(26)18-41(28-38-19(2)44-39-28)17-20-11-24(30(32,33)34)15-25(12-20)31(35,36)37/h11-15H,5-10,16-18H2,1-4H3,(H,42,43)
InChIKeyMJUYJQVEUHMKJY-UHFFFAOYSA-N
XLogP7.83
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid with MolForge

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Related Compounds

4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 9986580
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid
CID 10032348
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid;hydrochloride
CID 10394288
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid
CID 10394289
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine;hydrochloride
CID 10416381
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine
CID 10416382
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid;hydrochloride
CID 10484206
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid
CID 10484207
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-4,4-dimethylpentanoic acid
CID 59512166
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658000
2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658006
5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid
CID 59658027

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid?
The IUPAC name of 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid (CID 59512164) is 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid is CCN(CCC(C)(C)CC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1)CCC2.
What is the InChIKey of 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid?
The InChIKey is MJUYJQVEUHMKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N4O3/c1-5-40(10-9-29(3,4)16-27(42)43)26-14-22-8-6-7-21(22)13-23(26)18-41(28-38-19(2)44-39-28)17-20-11-24(30(32,33)34)15-25(12-20)31(35,36)37/h11-15H,5-10,16-18H2,1-4H3,(H,42,43).
What are the key properties of 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid?
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid has a molecular weight of 626.64 g/mol, XLogP of 7.83, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 59512164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).