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

C30H34ClF3N4S — CID 10415739

IUPAC3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nccs1)CCC2.Cl
InChIInChI=1S/C30H33F3N4S.ClH/c1-2-36(18-21-6-3-4-7-21)28-16-25-9-5-8-24(25)15-26(28)20-37(29-35-10-11-38-29)19-23-12-22(17-34)13-27(14-23)30(31,32)33;/h10-16,21H,2-9,18-20H2,1H3;1H
InChIKeySQWVIJJPPXYHFZ-UHFFFAOYSA-N
MW575.14 g/mol
LogP8.17
Rot. Bonds9

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

3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 10415739) has the molecular formula C30H34ClF3N4S and a molecular weight of 575.14 g/mol. Its IUPAC name is 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID10415739
Molecular FormulaC30H34ClF3N4S
Molecular Weight575.14 g/mol
Exact Mass574.21
IUPAC Name3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nccs1)CCC2.Cl
InChIInChI=1S/C30H33F3N4S.ClH/c1-2-36(18-21-6-3-4-7-21)28-16-25-9-5-8-24(25)15-26(28)20-37(29-35-10-11-38-29)19-23-12-22(17-34)13-27(14-23)30(31,32)33;/h10-16,21H,2-9,18-20H2,1H3;1H
InChIKeySQWVIJJPPXYHFZ-UHFFFAOYSA-N
XLogP8.17
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.14
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride 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-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride (CID 10415739) is 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nccs1)CCC2.Cl.
What is the InChIKey of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is SQWVIJJPPXYHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4S.ClH/c1-2-36(18-21-6-3-4-7-21)28-16-25-9-5-8-24(25)15-26(28)20-37(29-35-10-11-38-29)19-23-12-22(17-34)13-27(14-23)30(31,32)33;/h10-16,21H,2-9,18-20H2,1H3;1H.
What are the key properties of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?
3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 575.14 g/mol, XLogP of 8.17, 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-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 10415739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).