benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C26H24F3NO3 — CID 70223911

IUPACbenzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2cc(Cc3cc(CO)cc(C(F)(F)F)c3)ccc21)OCc1ccccc1
InChIInChI=1S/C26H24F3NO3/c27-26(28,29)22-13-19(11-20(14-22)15-31)10-18-6-8-23-21(12-18)7-9-24(23)30-25(32)33-16-17-4-2-1-3-5-17/h1-6,8,11-14,24,31H,7,9-10,15-16H2,(H,30,32)
InChIKeyNIGVXAZZSHWZNX-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.70
Rot. Bonds6

About benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate

benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 70223911) has the molecular formula C26H24F3NO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID70223911
Molecular FormulaC26H24F3NO3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Namebenzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2cc(Cc3cc(CO)cc(C(F)(F)F)c3)ccc21)OCc1ccccc1
InChIInChI=1S/C26H24F3NO3/c27-26(28,29)22-13-19(11-20(14-22)15-31)10-18-6-8-23-21(12-18)7-9-24(23)30-25(32)33-16-17-4-2-1-3-5-17/h1-6,8,11-14,24,31H,7,9-10,15-16H2,(H,30,32)
InChIKeyNIGVXAZZSHWZNX-UHFFFAOYSA-N
XLogP5.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 70223911) is benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate is O=C(NC1CCc2cc(Cc3cc(CO)cc(C(F)(F)F)c3)ccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is NIGVXAZZSHWZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO3/c27-26(28,29)22-13-19(11-20(14-22)15-31)10-18-6-8-23-21(12-18)7-9-24(23)30-25(32)33-16-17-4-2-1-3-5-17/h1-6,8,11-14,24,31H,7,9-10,15-16H2,(H,30,32).
What are the key properties of benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 455.48 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 70223911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).