[3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate

C27H31F6NO3 — CID 87873176

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate
SMILESCCCC(CCC)Oc1cc2c(cc1CNC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C27H31F6NO3/c1-3-6-23(7-4-2)37-24-13-19-9-5-8-18(19)12-20(24)15-34-25(35)36-16-17-10-21(26(28,29)30)14-22(11-17)27(31,32)33/h10-14,23H,3-9,15-16H2,1-2H3,(H,34,35)
InChIKeyXZZPBJKURYUJJQ-UHFFFAOYSA-N
MW531.54 g/mol
LogP7.99
Rot. Bonds10

About [3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate

[3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate (PubChem CID 87873176) has the molecular formula C27H31F6NO3 and a molecular weight of 531.54 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate
PubChem CID87873176
Molecular FormulaC27H31F6NO3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate
SMILESCCCC(CCC)Oc1cc2c(cc1CNC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C27H31F6NO3/c1-3-6-23(7-4-2)37-24-13-19-9-5-8-18(19)12-20(24)15-34-25(35)36-16-17-10-21(26(28,29)30)14-22(11-17)27(31,32)33/h10-14,23H,3-9,15-16H2,1-2H3,(H,34,35)
InChIKeyXZZPBJKURYUJJQ-UHFFFAOYSA-N
XLogP7.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate (CID 87873176) is [3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate is CCCC(CCC)Oc1cc2c(cc1CNC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCC2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate?
The InChIKey is XZZPBJKURYUJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO3/c1-3-6-23(7-4-2)37-24-13-19-9-5-8-18(19)12-20(24)15-34-25(35)36-16-17-10-21(26(28,29)30)14-22(11-17)27(31,32)33/h10-14,23H,3-9,15-16H2,1-2H3,(H,34,35).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate has a molecular weight of 531.54 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-[(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)methyl]carbamate is sourced from PubChem (CID 87873176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).