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

C31H36ClF6N3O — CID 10371628

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4-methyl-1,3-oxazol-2-amine;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C)co1)CCC2.Cl
InChIInChI=1S/C31H35F6N3O.ClH/c1-3-39(16-21-7-4-5-8-21)28-14-24-10-6-9-23(24)13-25(28)18-40(29-38-20(2)19-41-29)17-22-11-26(30(32,33)34)15-27(12-22)31(35,36)37;/h11-15,19,21H,3-10,16-18H2,1-2H3;1H
InChIKeyDGLPGGQEAZBALQ-UHFFFAOYSA-N
MW616.09 g/mol
LogP9.15
Rot. Bonds9

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4-methyl-1,3-oxazol-2-amine;hydrochloride (PubChem CID 10371628) has the molecular formula C31H36ClF6N3O and a molecular weight of 616.09 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-methyl-1,3-oxazol-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-methyl-1,3-oxazol-2-amine;hydrochloride
PubChem CID10371628
Molecular FormulaC31H36ClF6N3O
Molecular Weight616.09 g/mol
Exact Mass615.25
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4-methyl-1,3-oxazol-2-amine;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C)co1)CCC2.Cl
InChIInChI=1S/C31H35F6N3O.ClH/c1-3-39(16-21-7-4-5-8-21)28-14-24-10-6-9-23(24)13-25(28)18-40(29-38-20(2)19-41-29)17-22-11-26(30(32,33)34)15-27(12-22)31(35,36)37;/h11-15,19,21H,3-10,16-18H2,1-2H3;1H
InChIKeyDGLPGGQEAZBALQ-UHFFFAOYSA-N
XLogP9.15
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.09
LogP ≤ 59.15
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-methyl-1,3-oxazol-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-methyl-1,3-oxazol-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-methyl-1,3-oxazol-2-amine;hydrochloride (CID 10371628) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4-methyl-1,3-oxazol-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-methyl-1,3-oxazol-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-methyl-1,3-oxazol-2-amine;hydrochloride is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C)co1)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-methyl-1,3-oxazol-2-amine;hydrochloride?
The InChIKey is DGLPGGQEAZBALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F6N3O.ClH/c1-3-39(16-21-7-4-5-8-21)28-14-24-10-6-9-23(24)13-25(28)18-40(29-38-20(2)19-41-29)17-22-11-26(30(32,33)34)15-27(12-22)31(35,36)37;/h11-15,19,21H,3-10,16-18H2,1-2H3;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-methyl-1,3-oxazol-2-amine;hydrochloride?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4-methyl-1,3-oxazol-2-amine;hydrochloride has a molecular weight of 616.09 g/mol, XLogP of 9.15, 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-methyl-1,3-oxazol-2-amine;hydrochloride is sourced from PubChem (CID 10371628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).