(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

C18H21F6N3O2 — CID 23647128

IUPAC(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILESC[C@@H]1CNC(=O)[C@@H](CC(F)(F)F)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C18H21F6N3O2/c1-9-7-26-17(29)15(6-18(22,23)24)27(8-9)16(28)4-11(25)2-10-3-13(20)14(21)5-12(10)19/h3,5,9,11,15H,2,4,6-8,25H2,1H3,(H,26,29)/t9-,11-,15-/m1/s1
InChIKeyOZHVWSQMEOKMIE-XDMRBOTDSA-N
MW425.37 g/mol
LogP2.28
Rot. Bonds5

About (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (PubChem CID 23647128) has the molecular formula C18H21F6N3O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
PubChem CID23647128
Molecular FormulaC18H21F6N3O2
Molecular Weight425.37 g/mol
Exact Mass425.15
IUPAC Name(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILESC[C@@H]1CNC(=O)[C@@H](CC(F)(F)F)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C18H21F6N3O2/c1-9-7-26-17(29)15(6-18(22,23)24)27(8-9)16(28)4-11(25)2-10-3-13(20)14(21)5-12(10)19/h3,5,9,11,15H,2,4,6-8,25H2,1H3,(H,26,29)/t9-,11-,15-/m1/s1
InChIKeyOZHVWSQMEOKMIE-XDMRBOTDSA-N
XLogP2.28
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one;hydrochloride
CID 67427535
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
CID 25056009
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[[ethyl(methyl)amino]methyl]piperazin-2-one
CID 25056003
(3R)-3-amino-1-[(8R)-8-(2,2,2-trifluoroethyl)-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 24776586
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;butanedioic acid
CID 25056528
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 10004149
(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)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride
CID 67428726
(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one
CID 168720932
3-amino-1-(5-ethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 76841115

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The IUPAC name of (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (CID 23647128) is (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is C[C@@H]1CNC(=O)[C@@H](CC(F)(F)F)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1.
What is the InChIKey of (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The InChIKey is OZHVWSQMEOKMIE-XDMRBOTDSA-N. The full InChI is InChI=1S/C18H21F6N3O2/c1-9-7-26-17(29)15(6-18(22,23)24)27(8-9)16(28)4-11(25)2-10-3-13(20)14(21)5-12(10)19/h3,5,9,11,15H,2,4,6-8,25H2,1H3,(H,26,29)/t9-,11-,15-/m1/s1.
What are the key properties of (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one has a molecular weight of 425.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 23647128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).