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

C30H34ClF6N3O — CID 10348600

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncco1)CCC2.Cl
InChIInChI=1S/C30H33F6N3O.ClH/c1-2-38(17-20-6-3-4-7-20)27-15-23-9-5-8-22(23)14-24(27)19-39(28-37-10-11-40-28)18-21-12-25(29(31,32)33)16-26(13-21)30(34,35)36;/h10-16,20H,2-9,17-19H2,1H3;1H
InChIKeyZHKMEZZJPOXGGT-UHFFFAOYSA-N
MW602.06 g/mol
LogP8.85
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]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]-1,3-oxazol-2-amine;hydrochloride (PubChem CID 10348600) has the molecular formula C30H34ClF6N3O and a molecular weight of 602.06 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]-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]-1,3-oxazol-2-amine;hydrochloride
PubChem CID10348600
Molecular FormulaC30H34ClF6N3O
Molecular Weight602.06 g/mol
Exact Mass601.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine;hydrochloride
SMILESCCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncco1)CCC2.Cl
InChIInChI=1S/C30H33F6N3O.ClH/c1-2-38(17-20-6-3-4-7-20)27-15-23-9-5-8-22(23)14-24(27)19-39(28-37-10-11-40-28)18-21-12-25(29(31,32)33)16-26(13-21)30(34,35)36;/h10-16,20H,2-9,17-19H2,1H3;1H
InChIKeyZHKMEZZJPOXGGT-UHFFFAOYSA-N
XLogP8.85
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.06
LogP ≤ 58.85
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]-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]-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]-1,3-oxazol-2-amine;hydrochloride (CID 10348600) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]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]-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]-1,3-oxazol-2-amine;hydrochloride is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncco1)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]-1,3-oxazol-2-amine;hydrochloride?
The InChIKey is ZHKMEZZJPOXGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N3O.ClH/c1-2-38(17-20-6-3-4-7-20)27-15-23-9-5-8-22(23)14-24(27)19-39(28-37-10-11-40-28)18-21-12-25(29(31,32)33)16-26(13-21)30(34,35)36;/h10-16,20H,2-9,17-19H2,1H3;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]-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]-1,3-oxazol-2-amine;hydrochloride has a molecular weight of 602.06 g/mol, XLogP of 8.85, 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]-1,3-oxazol-2-amine;hydrochloride is sourced from PubChem (CID 10348600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).