2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid

C27H26F4N2O5 — CID 166323318

IUPAC2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESNC(Cc1cccc(Oc2ccccc2)c1)C(=O)NCC1(O)CCc2cc(F)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN2O3.C2HF3O2/c26-19-9-10-22-18(15-19)11-12-25(22,30)16-28-24(29)23(27)14-17-5-4-8-21(13-17)31-20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-10,13,15,23,30H,11-12,14,16,27H2,(H,28,29);(H,6,7)
InChIKeyUSAXUDWZYSHVGS-UHFFFAOYSA-N
MW534.51 g/mol
LogP4.07
Rot. Bonds7

About 2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid

2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 166323318) has the molecular formula C27H26F4N2O5 and a molecular weight of 534.51 g/mol. Its IUPAC name is 2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID166323318
Molecular FormulaC27H26F4N2O5
Molecular Weight534.51 g/mol
Exact Mass534.18
IUPAC Name2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESNC(Cc1cccc(Oc2ccccc2)c1)C(=O)NCC1(O)CCc2cc(F)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25FN2O3.C2HF3O2/c26-19-9-10-22-18(15-19)11-12-25(22,30)16-28-24(29)23(27)14-17-5-4-8-21(13-17)31-20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-10,13,15,23,30H,11-12,14,16,27H2,(H,28,29);(H,6,7)
InChIKeyUSAXUDWZYSHVGS-UHFFFAOYSA-N
XLogP4.07
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
2-amino-3-[4-(3-fluorophenoxy)phenyl]propanoic acid
CID 146445500
(2S)-2-amino-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-phenylpropanamide
CID 119293561
(2S)-2-amino-N-(3-fluorophenyl)-3-phenylpropanamide
CID 22691298
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
(2S)-2-amino-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide
CID 79004655
benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate
CID 138550186
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-phenylpropanamide
CID 81433068
(2R)-2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-phenylpropanamide
CID 81433594
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
(2S)-2-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]-3-phenylpropanamide
CID 119330600
(2R)-2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylpropanamide
CID 81130811

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 166323318) is 2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid is NC(Cc1cccc(Oc2ccccc2)c1)C(=O)NCC1(O)CCc2cc(F)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is USAXUDWZYSHVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3.C2HF3O2/c26-19-9-10-22-18(15-19)11-12-25(22,30)16-28-24(29)23(27)14-17-5-4-8-21(13-17)31-20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-10,13,15,23,30H,11-12,14,16,27H2,(H,28,29);(H,6,7).
What are the key properties of 2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid?
2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166323318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).