methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate

C24H25F6NO2 — CID 167070212

IUPACmethyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO2/c1-14(22(32)33-2)9-15-3-5-20-17(10-15)4-6-21(20)31-8-7-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30/h3,5,10-14,21,31H,4,6-9H2,1-2H3
InChIKeyXVCDRAJMCCPZTM-UHFFFAOYSA-N
MW473.46 g/mol
LogP5.90
Rot. Bonds7

About methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate

methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate (PubChem CID 167070212) has the molecular formula C24H25F6NO2 and a molecular weight of 473.46 g/mol. Its IUPAC name is methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate
PubChem CID167070212
Molecular FormulaC24H25F6NO2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Namemethyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO2/c1-14(22(32)33-2)9-15-3-5-20-17(10-15)4-6-21(20)31-8-7-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30/h3,5,10-14,21,31H,4,6-9H2,1-2H3
InChIKeyXVCDRAJMCCPZTM-UHFFFAOYSA-N
XLogP5.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate with MolForge

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Related Compounds

methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
2-methyl-3-[5-[2-(2-methyl-1H-indol-3-yl)ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]propanamide
CID 155181348
methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837961
methyl 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoate
CID 116530837
benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 91014115
(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181143
1-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1H-indene-1,5-diamine
CID 79725130
methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613989
methanol;(E)-2-[1-[2-(4-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]ethenol;yttrium
CID 155703967
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 155181037
cyclopropane;methyl 2-methyl-3-(2-piperidin-4-yl-1,2,3,4-tetrahydroquinolin-7-yl)propanoate
CID 145377876
1-N-(2-thiophen-3-ylethyl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79741216

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate (CID 167070212) is methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc2c(c1)CCC2NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate?
The InChIKey is XVCDRAJMCCPZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO2/c1-14(22(32)33-2)9-15-3-5-20-17(10-15)4-6-21(20)31-8-7-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30/h3,5,10-14,21,31H,4,6-9H2,1-2H3.
What are the key properties of methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate?
methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate has a molecular weight of 473.46 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanoate is sourced from PubChem (CID 167070212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).