3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

C29H34F3N7 — CID 10437225

IUPAC3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2
InChIInChI=1S/C29H34F3N7/c1-3-38(17-20-7-4-5-8-20)27-15-24-10-6-9-23(24)14-25(27)19-39(28-34-36-37(2)35-28)18-22-11-21(16-33)12-26(13-22)29(30,31)32/h11-15,20H,3-10,17-19H2,1-2H3
InChIKeyLRJXZVLZXNVNKR-UHFFFAOYSA-N
MW537.63 g/mol
LogP5.81
Rot. Bonds9

About 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 10437225) has the molecular formula C29H34F3N7 and a molecular weight of 537.63 g/mol. Its IUPAC name is 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID10437225
Molecular FormulaC29H34F3N7
Molecular Weight537.63 g/mol
Exact Mass537.28
IUPAC Name3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2
InChIInChI=1S/C29H34F3N7/c1-3-38(17-20-7-4-5-8-20)27-15-24-10-6-9-23(24)14-25(27)19-39(28-34-36-37(2)35-28)18-22-11-21(16-33)12-26(13-22)29(30,31)32/h11-15,20H,3-10,17-19H2,1-2H3
InChIKeyLRJXZVLZXNVNKR-UHFFFAOYSA-N
XLogP5.81
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (CID 10437225) is 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2.
What is the InChIKey of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LRJXZVLZXNVNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7/c1-3-38(17-20-7-4-5-8-20)27-15-24-10-6-9-23(24)14-25(27)19-39(28-34-36-37(2)35-28)18-22-11-21(16-33)12-26(13-22)29(30,31)32/h11-15,20H,3-10,17-19H2,1-2H3.
What are the key properties of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 537.63 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10437225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).