4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one

C25H30F3N3O3 — CID 10254446

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one
SMILESCC1C(=O)N(CCOCc2ccccc2)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C25H30F3N3O3/c1-17-25(33)30(10-11-34-16-18-6-3-2-4-7-18)8-5-9-31(17)24(32)14-20(29)12-19-13-22(27)23(28)15-21(19)26/h2-4,6-7,13,15,17,20H,5,8-12,14,16,29H2,1H3/t17?,20-/m1/s1
InChIKeyNCQYCDSSEAOFGA-UUSAFJCLSA-N
MW477.53 g/mol
LogP3.03
Rot. Bonds9

About 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one (PubChem CID 10254446) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one
PubChem CID10254446
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one
SMILESCC1C(=O)N(CCOCc2ccccc2)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C25H30F3N3O3/c1-17-25(33)30(10-11-34-16-18-6-3-2-4-7-18)8-5-9-31(17)24(32)14-20(29)12-19-13-22(27)23(28)15-21(19)26/h2-4,6-7,13,15,17,20H,5,8-12,14,16,29H2,1H3/t17?,20-/m1/s1
InChIKeyNCQYCDSSEAOFGA-UUSAFJCLSA-N
XLogP3.03
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-propyl-1,4-diazepan-2-one
CID 70338023
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 23647121
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 10454758
(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806
(3R)-3-amino-1-[(2R,5R)-3-hydroxy-5-methyl-2-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 142996821
(3R)-3-amino-1-[(8S)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24777692
(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24859725
(3R)-3-amino-1-[(8R)-8-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776803
(3R)-3-amino-1-[(8S)-8-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776592
(3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 172867652
tert-butyl N-[(2R)-4-[(2R)-2-benzyl-4-methyl-3-oxo-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 69290243
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one (CID 10254446) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one is CC1C(=O)N(CCOCc2ccccc2)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one?
The InChIKey is NCQYCDSSEAOFGA-UUSAFJCLSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-17-25(33)30(10-11-34-16-18-6-3-2-4-7-18)8-5-9-31(17)24(32)14-20(29)12-19-13-22(27)23(28)15-21(19)26/h2-4,6-7,13,15,17,20H,5,8-12,14,16,29H2,1H3/t17?,20-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one has a molecular weight of 477.53 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 10254446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).