(3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C26H24F4N4O2 — CID 70690893

IUPAC(3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cccc(-c3ccc(F)cc3)n2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C26H24F4N4O2/c27-18-6-4-16(5-7-18)23-2-1-3-24(32-23)26(36)34-10-8-33(9-11-34)25(35)14-19(31)12-17-13-21(29)22(30)15-20(17)28/h1-7,13,15,19H,8-12,14,31H2/t19-/m1/s1
InChIKeyCEUHNJVXCHXXJT-LJQANCHMSA-N
MW500.50 g/mol
LogP3.55
Rot. Bonds6

About (3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70690893) has the molecular formula C26H24F4N4O2 and a molecular weight of 500.50 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70690893
Molecular FormulaC26H24F4N4O2
Molecular Weight500.50 g/mol
Exact Mass500.18
IUPAC Name(3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cccc(-c3ccc(F)cc3)n2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C26H24F4N4O2/c27-18-6-4-16(5-7-18)23-2-1-3-24(32-23)26(36)34-10-8-33(9-11-34)25(35)14-19(31)12-17-13-21(29)22(30)15-20(17)28/h1-7,13,15,19H,8-12,14,31H2/t19-/m1/s1
InChIKeyCEUHNJVXCHXXJT-LJQANCHMSA-N
XLogP3.55
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.55
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-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70690893) is (3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(-c3ccc(F)cc3)n2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is CEUHNJVXCHXXJT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24F4N4O2/c27-18-6-4-16(5-7-18)23-2-1-3-24(32-23)26(36)34-10-8-33(9-11-34)25(35)14-19(31)12-17-13-21(29)22(30)15-20(17)28/h1-7,13,15,19H,8-12,14,31H2/t19-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 500.50 g/mol, XLogP of 3.55, 6 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-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70690893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).