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

C27H31F6NO3 — CID 87873174

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate
SMILESCCCC(CCC)Oc1cc2c(cc1C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(N)=O)CCC2
InChIInChI=1S/C27H31F6NO3/c1-3-6-21(7-4-2)36-24-14-18-9-5-8-17(18)13-22(24)23(37-25(34)35)12-16-10-19(26(28,29)30)15-20(11-16)27(31,32)33/h10-11,13-15,21,23H,3-9,12H2,1-2H3,(H2,34,35)
InChIKeyZITFNDLBKDVQAQ-UHFFFAOYSA-N
MW531.54 g/mol
LogP7.94
Rot. Bonds10

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

[2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate (PubChem CID 87873174) has the molecular formula C27H31F6NO3 and a molecular weight of 531.54 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate
PubChem CID87873174
Molecular FormulaC27H31F6NO3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate
SMILESCCCC(CCC)Oc1cc2c(cc1C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(N)=O)CCC2
InChIInChI=1S/C27H31F6NO3/c1-3-6-21(7-4-2)36-24-14-18-9-5-8-17(18)13-22(24)23(37-25(34)35)12-16-10-19(26(28,29)30)15-20(11-16)27(31,32)33/h10-11,13-15,21,23H,3-9,12H2,1-2H3,(H2,34,35)
InChIKeyZITFNDLBKDVQAQ-UHFFFAOYSA-N
XLogP7.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate (CID 87873174) is [2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate is CCCC(CCC)Oc1cc2c(cc1C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(N)=O)CCC2.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate?
The InChIKey is ZITFNDLBKDVQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO3/c1-3-6-21(7-4-2)36-24-14-18-9-5-8-17(18)13-22(24)23(37-25(34)35)12-16-10-19(26(28,29)30)15-20(11-16)27(31,32)33/h10-11,13-15,21,23H,3-9,12H2,1-2H3,(H2,34,35).
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate?
[2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate has a molecular weight of 531.54 g/mol, XLogP of 7.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]-1-(6-heptan-4-yloxy-2,3-dihydro-1H-inden-5-yl)ethyl] carbamate is sourced from PubChem (CID 87873174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).