2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride

C30H37ClF6N6O — CID 10349248

IUPAC2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCO)n1)CCC2.Cl
InChIInChI=1S/C30H36F6N6O.ClH/c1-2-40(17-20-6-3-4-7-20)27-15-23-9-5-8-22(23)14-24(27)19-41(28-37-39-42(38-28)10-11-43)18-21-12-25(29(31,32)33)16-26(13-21)30(34,35)36;/h12-16,20,43H,2-11,17-19H2,1H3;1H
InChIKeyGIKQTWGGAFWXHC-UHFFFAOYSA-N
MW647.11 g/mol
LogP6.84
Rot. Bonds11

About 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride (PubChem CID 10349248) has the molecular formula C30H37ClF6N6O and a molecular weight of 647.11 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride
PubChem CID10349248
Molecular FormulaC30H37ClF6N6O
Molecular Weight647.11 g/mol
Exact Mass646.26
IUPAC Name2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCO)n1)CCC2.Cl
InChIInChI=1S/C30H36F6N6O.ClH/c1-2-40(17-20-6-3-4-7-20)27-15-23-9-5-8-22(23)14-24(27)19-41(28-37-39-42(38-28)10-11-43)18-21-12-25(29(31,32)33)16-26(13-21)30(34,35)36;/h12-16,20,43H,2-11,17-19H2,1H3;1H
InChIKeyGIKQTWGGAFWXHC-UHFFFAOYSA-N
XLogP6.84
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.11
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride?
The IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride (CID 10349248) is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCO)n1)CCC2.Cl.
What is the InChIKey of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride?
The InChIKey is GIKQTWGGAFWXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N6O.ClH/c1-2-40(17-20-6-3-4-7-20)27-15-23-9-5-8-22(23)14-24(27)19-41(28-37-39-42(38-28)10-11-43)18-21-12-25(29(31,32)33)16-26(13-21)30(34,35)36;/h12-16,20,43H,2-11,17-19H2,1H3;1H.
What are the key properties of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride?
2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride has a molecular weight of 647.11 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]amino]tetrazol-2-yl]ethanol;hydrochloride is sourced from PubChem (CID 10349248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).