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

C19H20F3N5O2 — CID 70695075

IUPAC(3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cnccn2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F3N5O2/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(28)26-3-5-27(6-4-26)19(29)17-11-24-1-2-25-17/h1-2,8,10-11,13H,3-7,9,23H2/t13-/m1/s1
InChIKeyKIPLUCTYVDTOEK-CYBMUJFWSA-N
MW407.40 g/mol
LogP1.14
Rot. Bonds5

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

(3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70695075) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70695075
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name(3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cnccn2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F3N5O2/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(28)26-3-5-27(6-4-26)19(29)17-11-24-1-2-25-17/h1-2,8,10-11,13H,3-7,9,23H2/t13-/m1/s1
InChIKeyKIPLUCTYVDTOEK-CYBMUJFWSA-N
XLogP1.14
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.14
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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70695075) is (3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(C(=O)c2cnccn2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is KIPLUCTYVDTOEK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(28)26-3-5-27(6-4-26)19(29)17-11-24-1-2-25-17/h1-2,8,10-11,13H,3-7,9,23H2/t13-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 407.40 g/mol, XLogP of 1.14, 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-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70695075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).