(3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C20H20ClF3N4O2 — CID 70684571

IUPAC(3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H20ClF3N4O2/c21-13-1-2-26-18(9-13)20(30)28-5-3-27(4-6-28)19(29)10-14(25)7-12-8-16(23)17(24)11-15(12)22/h1-2,8-9,11,14H,3-7,10,25H2/t14-/m1/s1
InChIKeyLYEAZYRBSQPWTL-CQSZACIVSA-N
MW440.85 g/mol
LogP2.40
Rot. Bonds5

About (3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70684571) has the molecular formula C20H20ClF3N4O2 and a molecular weight of 440.85 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70684571
Molecular FormulaC20H20ClF3N4O2
Molecular Weight440.85 g/mol
Exact Mass440.12
IUPAC Name(3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H20ClF3N4O2/c21-13-1-2-26-18(9-13)20(30)28-5-3-27(4-6-28)19(29)10-14(25)7-12-8-16(23)17(24)11-15(12)22/h1-2,8-9,11,14H,3-7,10,25H2/t14-/m1/s1
InChIKeyLYEAZYRBSQPWTL-CQSZACIVSA-N
XLogP2.40
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70684571) is (3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is LYEAZYRBSQPWTL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2/c21-13-1-2-26-18(9-13)20(30)28-5-3-27(4-6-28)19(29)10-14(25)7-12-8-16(23)17(24)11-15(12)22/h1-2,8-9,11,14H,3-7,10,25H2/t14-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 440.85 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70684571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).