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;hydrochloride

C31H37ClF6N4O3 — CID 87308542

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;hydrochloride
SMILESCCN(CCC(C)(C)CC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1)CCC2.Cl
InChIInChI=1S/C31H36F6N4O3.ClH/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);1H
InChIKeyWFCDXHOGMRLGOA-UHFFFAOYSA-N
MW663.10 g/mol
LogP8.25
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;hydrochloride

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;hydrochloride (PubChem CID 87308542) has the molecular formula C31H37ClF6N4O3 and a molecular weight of 663.10 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;hydrochloride.

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;hydrochloride
PubChem CID87308542
Molecular FormulaC31H37ClF6N4O3
Molecular Weight663.10 g/mol
Exact Mass662.25
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;hydrochloride
SMILESCCN(CCC(C)(C)CC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1)CCC2.Cl
InChIInChI=1S/C31H36F6N4O3.ClH/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);1H
InChIKeyWFCDXHOGMRLGOA-UHFFFAOYSA-N
XLogP8.25
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.10
LogP ≤ 58.25
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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 87308542) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride 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.Cl.
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;hydrochloride?
The InChIKey is WFCDXHOGMRLGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N4O3.ClH/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);1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 663.10 g/mol, XLogP of 8.25, 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;hydrochloride is sourced from PubChem (CID 87308542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).