3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

C31H35F3N4S — CID 10077096

IUPAC3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nc(C)cs1)CCC2
InChIInChI=1S/C31H35F3N4S/c1-3-37(17-22-7-4-5-8-22)29-15-26-10-6-9-25(26)14-27(29)19-38(30-36-21(2)20-39-30)18-24-11-23(16-35)12-28(13-24)31(32,33)34/h11-15,20,22H,3-10,17-19H2,1-2H3
InChIKeyJIXGMTHGOBLBDL-UHFFFAOYSA-N
MW552.71 g/mol
LogP8.05
Rot. Bonds9

About 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 10077096) has the molecular formula C31H35F3N4S and a molecular weight of 552.71 g/mol. Its IUPAC name is 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID10077096
Molecular FormulaC31H35F3N4S
Molecular Weight552.71 g/mol
Exact Mass552.25
IUPAC Name3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nc(C)cs1)CCC2
InChIInChI=1S/C31H35F3N4S/c1-3-37(17-22-7-4-5-8-22)29-15-26-10-6-9-25(26)14-27(29)19-38(30-36-21(2)20-39-30)18-24-11-23(16-35)12-28(13-24)31(32,33)34/h11-15,20,22H,3-10,17-19H2,1-2H3
InChIKeyJIXGMTHGOBLBDL-UHFFFAOYSA-N
XLogP8.05
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile with MolForge

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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-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (CID 10077096) is 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nc(C)cs1)CCC2.
What is the InChIKey of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is JIXGMTHGOBLBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4S/c1-3-37(17-22-7-4-5-8-22)29-15-26-10-6-9-25(26)14-27(29)19-38(30-36-21(2)20-39-30)18-24-11-23(16-35)12-28(13-24)31(32,33)34/h11-15,20,22H,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-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 552.71 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10077096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).