(2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate

C24H19F3N2O3 — CID 57132659

IUPAC(2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESNC(=O)C1c2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2CC1N
InChIInChI=1S/C24H19F3N2O3/c25-24(26,27)15-7-5-13(6-8-15)17-3-1-2-4-19(17)23(31)32-16-9-10-18-14(11-16)12-20(28)21(18)22(29)30/h1-11,20-21H,12,28H2,(H2,29,30)
InChIKeyAYFNEFKRSCSZKA-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.04
Rot. Bonds4

About (2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate

(2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 57132659) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is (2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name(2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID57132659
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Name(2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESNC(=O)C1c2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2CC1N
InChIInChI=1S/C24H19F3N2O3/c25-24(26,27)15-7-5-13(6-8-15)17-3-1-2-4-19(17)23(31)32-16-9-10-18-14(11-16)12-20(28)21(18)22(29)30/h1-11,20-21H,12,28H2,(H2,29,30)
InChIKeyAYFNEFKRSCSZKA-UHFFFAOYSA-N
XLogP4.04
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of (2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate (CID 57132659) is (2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for (2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for (2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate is NC(=O)C1c2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2CC1N.
What is the InChIKey of (2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is AYFNEFKRSCSZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c25-24(26,27)15-7-5-13(6-8-15)17-3-1-2-4-19(17)23(31)32-16-9-10-18-14(11-16)12-20(28)21(18)22(29)30/h1-11,20-21H,12,28H2,(H2,29,30).
What are the key properties of (2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate?
(2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 440.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-carbamoyl-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 57132659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).