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

C18H21F6N3O2 — CID 23647121

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)N(CC(F)(F)F)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H21F6N3O2/c1-10-17(29)26(9-18(22,23)24)3-2-4-27(10)16(28)7-12(25)5-11-6-14(20)15(21)8-13(11)19/h6,8,10,12H,2-5,7,9,25H2,1H3/t10-,12-/m1/s1
InChIKeyKFCSCQRZZXYLCW-ZYHUDNBSSA-N
MW425.37 g/mol
LogP2.38
Rot. Bonds5

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

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (PubChem CID 23647121) has the molecular formula C18H21F6N3O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
PubChem CID23647121
Molecular FormulaC18H21F6N3O2
Molecular Weight425.37 g/mol
Exact Mass425.15
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)N(CC(F)(F)F)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H21F6N3O2/c1-10-17(29)26(9-18(22,23)24)3-2-4-27(10)16(28)7-12(25)5-11-6-14(20)15(21)8-13(11)19/h6,8,10,12H,2-5,7,9,25H2,1H3/t10-,12-/m1/s1
InChIKeyKFCSCQRZZXYLCW-ZYHUDNBSSA-N
XLogP2.38
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(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-methyl-1-propyl-1,4-diazepan-2-one
CID 70338023
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2-phenylmethoxyethyl)-1,4-diazepan-2-one
CID 10254446
(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
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803
(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
(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87723004
(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
(3R)-3-amino-1-[(2S)-2-(1-tert-butyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 59650679
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
CID 74926859
(8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 59548964
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(1,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 174627184

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The IUPAC name of (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) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is C[C@@H]1C(=O)N(CC(F)(F)F)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The InChIKey is KFCSCQRZZXYLCW-ZYHUDNBSSA-N. The full InChI is InChI=1S/C18H21F6N3O2/c1-10-17(29)26(9-18(22,23)24)3-2-4-27(10)16(28)7-12(25)5-11-6-14(20)15(21)8-13(11)19/h6,8,10,12H,2-5,7,9,25H2,1H3/t10-,12-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one has a molecular weight of 425.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 23647121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).