[4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid

C27H28F2N2O2 — CID 67160249

IUPAC[4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid
SMILESCC(C)(C)C1c2ccccc2CC1N(Cc1c(F)cc(-c2cccc(N)c2)cc1F)C(=O)O
InChIInChI=1S/C27H28F2N2O2/c1-27(2,3)25-20-10-5-4-7-17(20)14-24(25)31(26(32)33)15-21-22(28)12-18(13-23(21)29)16-8-6-9-19(30)11-16/h4-13,24-25H,14-15,30H2,1-3H3,(H,32,33)
InChIKeyKPEURUXKGPIECI-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.45
Rot. Bonds4

About [4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid

[4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid (PubChem CID 67160249) has the molecular formula C27H28F2N2O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is [4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid.

Molecular Properties

Compound Name[4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid
PubChem CID67160249
Molecular FormulaC27H28F2N2O2
Molecular Weight450.53 g/mol
Exact Mass450.21
IUPAC Name[4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid
SMILESCC(C)(C)C1c2ccccc2CC1N(Cc1c(F)cc(-c2cccc(N)c2)cc1F)C(=O)O
InChIInChI=1S/C27H28F2N2O2/c1-27(2,3)25-20-10-5-4-7-17(20)14-24(25)31(26(32)33)15-21-22(28)12-18(13-23(21)29)16-8-6-9-19(30)11-16/h4-13,24-25H,14-15,30H2,1-3H3,(H,32,33)
InChIKeyKPEURUXKGPIECI-UHFFFAOYSA-N
XLogP6.45
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid?
The IUPAC name of [4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid (CID 67160249) is [4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid.
What is the SMILES notation for [4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid?
The canonical SMILES for [4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid is CC(C)(C)C1c2ccccc2CC1N(Cc1c(F)cc(-c2cccc(N)c2)cc1F)C(=O)O.
What is the InChIKey of [4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid?
The InChIKey is KPEURUXKGPIECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O2/c1-27(2,3)25-20-10-5-4-7-17(20)14-24(25)31(26(32)33)15-21-22(28)12-18(13-23(21)29)16-8-6-9-19(30)11-16/h4-13,24-25H,14-15,30H2,1-3H3,(H,32,33).
What are the key properties of [4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid?
[4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid has a molecular weight of 450.53 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminophenyl)-2,6-difluorophenyl]methyl-(1-tert-butyl-2,3-dihydro-1H-inden-2-yl)carbamic acid is sourced from PubChem (CID 67160249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).