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

C30H37ClF6N3S+ — CID 87792556

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1C[N+]1(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CSC1N)CCC2.Cl
InChIInChI=1S/C30H36F6N3S.ClH/c1-2-38(17-20-6-3-4-7-20)27-15-23-9-5-8-22(23)14-24(27)19-39(10-11-40-28(39)37)18-21-12-25(29(31,32)33)16-26(13-21)30(34,35)36;/h10-16,20,28H,2-9,17-19,37H2,1H3;1H/q+1;
InChIKeySQHRVVNFBMADOB-UHFFFAOYSA-N
MW621.16 g/mol
LogP8.63
Rot. Bonds8

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

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride (PubChem CID 87792556) has the molecular formula C30H37ClF6N3S+ and a molecular weight of 621.16 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride
PubChem CID87792556
Molecular FormulaC30H37ClF6N3S+
Molecular Weight621.16 g/mol
Exact Mass620.23
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1C[N+]1(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CSC1N)CCC2.Cl
InChIInChI=1S/C30H36F6N3S.ClH/c1-2-38(17-20-6-3-4-7-20)27-15-23-9-5-8-22(23)14-24(27)19-39(10-11-40-28(39)37)18-21-12-25(29(31,32)33)16-26(13-21)30(34,35)36;/h10-16,20,28H,2-9,17-19,37H2,1H3;1H/q+1;
InChIKeySQHRVVNFBMADOB-UHFFFAOYSA-N
XLogP8.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.16
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride (CID 87792556) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride is CCN(CC1CCCC1)c1cc2c(cc1C[N+]1(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CSC1N)CCC2.Cl.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride?
The InChIKey is SQHRVVNFBMADOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N3S.ClH/c1-2-38(17-20-6-3-4-7-20)27-15-23-9-5-8-22(23)14-24(27)19-39(10-11-40-28(39)37)18-21-12-25(29(31,32)33)16-26(13-21)30(34,35)36;/h10-16,20,28H,2-9,17-19,37H2,1H3;1H/q+1;.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride has a molecular weight of 621.16 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-1,3-thiazol-3-ium-2-amine;hydrochloride is sourced from PubChem (CID 87792556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).