methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate

C27H25F3N2O3 — CID 11733571

IUPACmethyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C27H25F3N2O3/c1-16-4-3-5-23(24(16)18-6-9-21(10-7-18)27(28,29)30)25(33)32-22-11-8-19-12-17(13-20(19)14-22)15-31-26(34)35-2/h3-11,14,17H,12-13,15H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyQZFUHCFFTCONDW-UHFFFAOYSA-N
MW482.50 g/mol
LogP6.00
Rot. Bonds5

About methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate

methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate (PubChem CID 11733571) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
PubChem CID11733571
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Namemethyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C27H25F3N2O3/c1-16-4-3-5-23(24(16)18-6-9-21(10-7-18)27(28,29)30)25(33)32-22-11-8-19-12-17(13-20(19)14-22)15-31-26(34)35-2/h3-11,14,17H,12-13,15H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyQZFUHCFFTCONDW-UHFFFAOYSA-N
XLogP6.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate (CID 11733571) is methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate is COC(=O)NCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The InChIKey is QZFUHCFFTCONDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-16-4-3-5-23(24(16)18-6-9-21(10-7-18)27(28,29)30)25(33)32-22-11-8-19-12-17(13-20(19)14-22)15-31-26(34)35-2/h3-11,14,17H,12-13,15H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate has a molecular weight of 482.50 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate is sourced from PubChem (CID 11733571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).