N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride

C32H38ClF6N3S — CID 10009401

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C)c(C)s1)CCC2.Cl
InChIInChI=1S/C32H37F6N3S.ClH/c1-4-40(17-22-8-5-6-9-22)29-15-25-11-7-10-24(25)14-26(29)19-41(30-39-20(2)21(3)42-30)18-23-12-27(31(33,34)35)16-28(13-23)32(36,37)38;/h12-16,22H,4-11,17-19H2,1-3H3;1H
InChIKeyDYRWKRFERXKKKB-UHFFFAOYSA-N
MW646.19 g/mol
LogP9.93
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride (PubChem CID 10009401) has the molecular formula C32H38ClF6N3S and a molecular weight of 646.19 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride
PubChem CID10009401
Molecular FormulaC32H38ClF6N3S
Molecular Weight646.19 g/mol
Exact Mass645.24
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C)c(C)s1)CCC2.Cl
InChIInChI=1S/C32H37F6N3S.ClH/c1-4-40(17-22-8-5-6-9-22)29-15-25-11-7-10-24(25)14-26(29)19-41(30-39-20(2)21(3)42-30)18-23-12-27(31(33,34)35)16-28(13-23)32(36,37)38;/h12-16,22H,4-11,17-19H2,1-3H3;1H
InChIKeyDYRWKRFERXKKKB-UHFFFAOYSA-N
XLogP9.93
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.19
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride (CID 10009401) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C)c(C)s1)CCC2.Cl.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is DYRWKRFERXKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6N3S.ClH/c1-4-40(17-22-8-5-6-9-22)29-15-25-11-7-10-24(25)14-26(29)19-41(30-39-20(2)21(3)42-30)18-23-12-27(31(33,34)35)16-28(13-23)32(36,37)38;/h12-16,22H,4-11,17-19H2,1-3H3;1H.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 646.19 g/mol, XLogP of 9.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 10009401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).