(3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C18H23ClF3N3O3S — CID 25056874

IUPAC(3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)N1CCOCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H22F3N3O3S.ClH/c19-13-10-15(21)14(20)8-11(13)7-12(22)9-16(25)24-3-6-28-18(24)17(26)23-1-4-27-5-2-23;/h8,10,12,18H,1-7,9,22H2;1H/t12-,18?;/m1./s1
InChIKeyRWYAQVWGWPOYEC-UEUZSHJKSA-N
MW453.91 g/mol
LogP1.55
Rot. Bonds5

About (3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 25056874) has the molecular formula C18H23ClF3N3O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is (3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID25056874
Molecular FormulaC18H23ClF3N3O3S
Molecular Weight453.91 g/mol
Exact Mass453.11
IUPAC Name(3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)N1CCOCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H22F3N3O3S.ClH/c19-13-10-15(21)14(20)8-11(13)7-12(22)9-16(25)24-3-6-28-18(24)17(26)23-1-4-27-5-2-23;/h8,10,12,18H,1-7,9,22H2;1H/t12-,18?;/m1./s1
InChIKeyRWYAQVWGWPOYEC-UEUZSHJKSA-N
XLogP1.55
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(methoxymethyl)piperazin-2-one
CID 25055741
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(ethoxymethyl)piperazin-2-one
CID 25055743
methyl 3-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)thiazolidine-2-carboxylate HCl
CID 25055827
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(morpholinomethyl)piperazin-2-one
CID 25056005
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carboxylic acid;hydrochloride
CID 25056090
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-NHBn.HCl
CID 25056092
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-piperazide.HCl
CID 25057395
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-Gly-OEt.HCl
CID 25057649
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-Gly-OH.HCl
CID 25057651
(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-1-(2-morpholinoethyl)piperazin-2-one
CID 54580576
(S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butylthiomethyl)piperazin-2-one
CID 54585464
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-NMe2.HCl
CID 25057399

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 25056874) is (3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCSC1C(=O)N1CCOCC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is RWYAQVWGWPOYEC-UEUZSHJKSA-N. The full InChI is InChI=1S/C18H22F3N3O3S.ClH/c19-13-10-15(21)14(20)8-11(13)7-12(22)9-16(25)24-3-6-28-18(24)17(26)23-1-4-27-5-2-23;/h8,10,12,18H,1-7,9,22H2;1H/t12-,18?;/m1./s1.
What are the key properties of (3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 453.91 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[2-(morpholine-4-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 25056874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).