N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide

C15H14BrF3N2O2 — CID 86675772

IUPACN-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
SMILESO=C(NC1(C(=O)N[C@H]2CCc3cc(Br)ccc32)CC1)C(F)(F)F
InChIInChI=1S/C15H14BrF3N2O2/c16-9-2-3-10-8(7-9)1-4-11(10)20-12(22)14(5-6-14)21-13(23)15(17,18)19/h2-3,7,11H,1,4-6H2,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyZELZJIIHUPNEHR-NSHDSACASA-N
MW391.19 g/mol
LogP2.76
Rot. Bonds3

About N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide

N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide (PubChem CID 86675772) has the molecular formula C15H14BrF3N2O2 and a molecular weight of 391.19 g/mol. Its IUPAC name is N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
PubChem CID86675772
Molecular FormulaC15H14BrF3N2O2
Molecular Weight391.19 g/mol
Exact Mass390.02
IUPAC NameN-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
SMILESO=C(NC1(C(=O)N[C@H]2CCc3cc(Br)ccc32)CC1)C(F)(F)F
InChIInChI=1S/C15H14BrF3N2O2/c16-9-2-3-10-8(7-9)1-4-11(10)20-12(22)14(5-6-14)21-13(23)15(17,18)19/h2-3,7,11H,1,4-6H2,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyZELZJIIHUPNEHR-NSHDSACASA-N
XLogP2.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide (CID 86675772) is N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide is O=C(NC1(C(=O)N[C@H]2CCc3cc(Br)ccc32)CC1)C(F)(F)F.
What is the InChIKey of N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The InChIKey is ZELZJIIHUPNEHR-NSHDSACASA-N. The full InChI is InChI=1S/C15H14BrF3N2O2/c16-9-2-3-10-8(7-9)1-4-11(10)20-12(22)14(5-6-14)21-13(23)15(17,18)19/h2-3,7,11H,1,4-6H2,(H,20,22)(H,21,23)/t11-/m0/s1.
What are the key properties of N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide has a molecular weight of 391.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide is sourced from PubChem (CID 86675772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).