methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate

C28H34F6N2O2 — CID 10347366

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate
SMILESCCCCN(CCC)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)CCC2
InChIInChI=1S/C28H34F6N2O2/c1-4-6-11-35(10-5-2)25-15-21-9-7-8-20(21)14-22(25)18-36(26(37)38-3)17-19-12-23(27(29,30)31)16-24(13-19)28(32,33)34/h12-16H,4-11,17-18H2,1-3H3
InChIKeyCBVDAENIXNMUAO-UHFFFAOYSA-N
MW544.58 g/mol
LogP8.00
Rot. Bonds10

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate (PubChem CID 10347366) has the molecular formula C28H34F6N2O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate
PubChem CID10347366
Molecular FormulaC28H34F6N2O2
Molecular Weight544.58 g/mol
Exact Mass544.25
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate
SMILESCCCCN(CCC)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)CCC2
InChIInChI=1S/C28H34F6N2O2/c1-4-6-11-35(10-5-2)25-15-21-9-7-8-20(21)14-22(25)18-36(26(37)38-3)17-19-12-23(27(29,30)31)16-24(13-19)28(32,33)34/h12-16H,4-11,17-18H2,1-3H3
InChIKeyCBVDAENIXNMUAO-UHFFFAOYSA-N
XLogP8.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate (CID 10347366) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate is CCCCN(CCC)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)CCC2.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate?
The InChIKey is CBVDAENIXNMUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6N2O2/c1-4-6-11-35(10-5-2)25-15-21-9-7-8-20(21)14-22(25)18-36(26(37)38-3)17-19-12-23(27(29,30)31)16-24(13-19)28(32,33)34/h12-16H,4-11,17-18H2,1-3H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate has a molecular weight of 544.58 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[butyl(propyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]carbamate is sourced from PubChem (CID 10347366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).