(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride

C19H27Cl2F3N4O3 — CID 67428726

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](CC(=O)N1CCNC(=O)[C@H]1CN1CCOCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F3N4O3.2ClH/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(27)26-2-1-24-19(28)17(26)11-25-3-5-29-6-4-25;;/h8,10,13,17H,1-7,9,11,23H2,(H,24,28);2*1H/t13-,17-;;/m1../s1
InChIKeyAOPBAUCNNSNYLA-OJYPLKCUSA-N
MW487.35 g/mol
LogP0.87
Rot. Bonds6

About (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride (PubChem CID 67428726) has the molecular formula C19H27Cl2F3N4O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride
PubChem CID67428726
Molecular FormulaC19H27Cl2F3N4O3
Molecular Weight487.35 g/mol
Exact Mass486.14
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](CC(=O)N1CCNC(=O)[C@H]1CN1CCOCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F3N4O3.2ClH/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(27)26-2-1-24-19(28)17(26)11-25-3-5-29-6-4-25;;/h8,10,13,17H,1-7,9,11,23H2,(H,24,28);2*1H/t13-,17-;;/m1../s1
InChIKeyAOPBAUCNNSNYLA-OJYPLKCUSA-N
XLogP0.87
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethylpiperazin-2-one
CID 59322113
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[[ethyl(methyl)amino]methyl]piperazin-2-one
CID 25056003
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-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;butanedioic acid
CID 25056528
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 10454758
(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one
CID 168720932
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-(1,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 174627184
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine
CID 74766586
(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
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)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride (CID 67428726) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride is Cl.Cl.N[C@@H](CC(=O)N1CCNC(=O)[C@H]1CN1CCOCC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride?
The InChIKey is AOPBAUCNNSNYLA-OJYPLKCUSA-N. The full InChI is InChI=1S/C19H25F3N4O3.2ClH/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(27)26-2-1-24-19(28)17(26)11-25-3-5-29-6-4-25;;/h8,10,13,17H,1-7,9,11,23H2,(H,24,28);2*1H/t13-,17-;;/m1../s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride has a molecular weight of 487.35 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride is sourced from PubChem (CID 67428726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).