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

C27H24F3NO3 — CID 91014115

IUPACbenzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(=O)c1cc(Cc2ccc3c(c2)CCC3NC(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24F3NO3/c1-17(32)22-13-20(14-23(15-22)27(28,29)30)11-19-7-9-24-21(12-19)8-10-25(24)31-26(33)34-16-18-5-3-2-4-6-18/h2-7,9,12-15,25H,8,10-11,16H2,1H3,(H,31,33)
InChIKeyRRGVDIJQIAHHQS-UHFFFAOYSA-N
MW467.49 g/mol
LogP6.41
Rot. Bonds6

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

benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 91014115) has the molecular formula C27H24F3NO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID91014115
Molecular FormulaC27H24F3NO3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Namebenzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(=O)c1cc(Cc2ccc3c(c2)CCC3NC(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24F3NO3/c1-17(32)22-13-20(14-23(15-22)27(28,29)30)11-19-7-9-24-21(12-19)8-10-25(24)31-26(33)34-16-18-5-3-2-4-6-18/h2-7,9,12-15,25H,8,10-11,16H2,1H3,(H,31,33)
InChIKeyRRGVDIJQIAHHQS-UHFFFAOYSA-N
XLogP6.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(7-methyl-2,3-dihydro-1H-inden-1-yl)carbamate
CID 167740174
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 165024556
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164993011
(4-tert-butylphenyl)methyl N-[(1S)-2-oxocyclobutyl]carbamate
CID 157101852
benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
benzyl N-[3-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazolidin-4-yl]carbamate
CID 134062316
benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
CID 158567288
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 91014115) is benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(=O)c1cc(Cc2ccc3c(c2)CCC3NC(=O)OCc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is RRGVDIJQIAHHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO3/c1-17(32)22-13-20(14-23(15-22)27(28,29)30)11-19-7-9-24-21(12-19)8-10-25(24)31-26(33)34-16-18-5-3-2-4-6-18/h2-7,9,12-15,25H,8,10-11,16H2,1H3,(H,31,33).
What are the key properties of benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 467.49 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[[3-acetyl-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 91014115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).