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

C27H28F2N2O2 — CID 67160248

IUPAC[3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid
SMILESCC(C)(C)C1(Cc2c(F)cc(-c3cccc(N)c3)cc2F)c2ccccc2CC1NC(=O)O
InChIInChI=1S/C27H28F2N2O2/c1-26(2,3)27(21-10-5-4-7-17(21)14-24(27)31-25(32)33)15-20-22(28)12-18(13-23(20)29)16-8-6-9-19(30)11-16/h4-13,24,31H,14-15,30H2,1-3H3,(H,32,33)
InChIKeyNQUOKYAGXSFURN-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.93
Rot. Bonds4

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

[3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid (PubChem CID 67160248) has the molecular formula C27H28F2N2O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is [3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid
PubChem CID67160248
Molecular FormulaC27H28F2N2O2
Molecular Weight450.53 g/mol
Exact Mass450.21
IUPAC Name[3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid
SMILESCC(C)(C)C1(Cc2c(F)cc(-c3cccc(N)c3)cc2F)c2ccccc2CC1NC(=O)O
InChIInChI=1S/C27H28F2N2O2/c1-26(2,3)27(21-10-5-4-7-17(21)14-24(27)31-25(32)33)15-20-22(28)12-18(13-23(20)29)16-8-6-9-19(30)11-16/h4-13,24,31H,14-15,30H2,1-3H3,(H,32,33)
InChIKeyNQUOKYAGXSFURN-UHFFFAOYSA-N
XLogP5.93
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.93
H-Bond Donors ≤ 53
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 [3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid?
The IUPAC name of [3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid (CID 67160248) is [3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid.
What is the SMILES notation for [3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid?
The canonical SMILES for [3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid is CC(C)(C)C1(Cc2c(F)cc(-c3cccc(N)c3)cc2F)c2ccccc2CC1NC(=O)O.
What is the InChIKey of [3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid?
The InChIKey is NQUOKYAGXSFURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O2/c1-26(2,3)27(21-10-5-4-7-17(21)14-24(27)31-25(32)33)15-20-22(28)12-18(13-23(20)29)16-8-6-9-19(30)11-16/h4-13,24,31H,14-15,30H2,1-3H3,(H,32,33).
What are the key properties of [3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid?
[3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid has a molecular weight of 450.53 g/mol, XLogP of 5.93, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(3-aminophenyl)-2,6-difluorophenyl]methyl]-3-tert-butyl-1,2-dihydroinden-2-yl]carbamic acid is sourced from PubChem (CID 67160248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).