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

C18H24ClF3N4O2S — CID 25057395

IUPAC(3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)N1CCNCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H23F3N4O2S.ClH/c19-13-10-15(21)14(20)8-11(13)7-12(22)9-16(26)25-5-6-28-18(25)17(27)24-3-1-23-2-4-24;/h8,10,12,18,23H,1-7,9,22H2;1H/t12-,18?;/m1./s1
InChIKeyGZGWJWRJHKSFGD-UEUZSHJKSA-N
MW452.93 g/mol
LogP1.12
Rot. Bonds5

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

(3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 25057395) has the molecular formula C18H24ClF3N4O2S and a molecular weight of 452.93 g/mol. Its IUPAC name is (3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID25057395
Molecular FormulaC18H24ClF3N4O2S
Molecular Weight452.93 g/mol
Exact Mass452.13
IUPAC Name(3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)N1CCNCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H23F3N4O2S.ClH/c19-13-10-15(21)14(20)8-11(13)7-12(22)9-16(26)25-5-6-28-18(25)17(27)24-3-1-23-2-4-24;/h8,10,12,18,23H,1-7,9,22H2;1H/t12-,18?;/m1./s1
InChIKeyGZGWJWRJHKSFGD-UEUZSHJKSA-N
XLogP1.12
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 25057395) is (3R)-3-amino-1-[2-(piperazine-1-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-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCSC1C(=O)N1CCNCC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is GZGWJWRJHKSFGD-UEUZSHJKSA-N. The full InChI is InChI=1S/C18H23F3N4O2S.ClH/c19-13-10-15(21)14(20)8-11(13)7-12(22)9-16(26)25-5-6-28-18(25)17(27)24-3-1-23-2-4-24;/h8,10,12,18,23H,1-7,9,22H2;1H/t12-,18?;/m1./s1.
What are the key properties of (3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 452.93 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[2-(piperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 25057395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).