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

C26H32F3N5O2 — CID 70684570

IUPAC(3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCN1CCN(c2ccc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)cc2)CC1
InChIInChI=1S/C26H32F3N5O2/c1-31-6-8-32(9-7-31)21-4-2-18(3-5-21)26(36)34-12-10-33(11-13-34)25(35)16-20(30)14-19-15-23(28)24(29)17-22(19)27/h2-5,15,17,20H,6-14,16,30H2,1H3/t20-/m1/s1
InChIKeyPQBMPUQYJGLDHI-HXUWFJFHSA-N
MW503.57 g/mol
LogP2.10
Rot. Bonds6

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

(3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70684570) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70684570
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Name(3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCN1CCN(c2ccc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)cc2)CC1
InChIInChI=1S/C26H32F3N5O2/c1-31-6-8-32(9-7-31)21-4-2-18(3-5-21)26(36)34-12-10-33(11-13-34)25(35)16-20(30)14-19-15-23(28)24(29)17-22(19)27/h2-5,15,17,20H,6-14,16,30H2,1H3/t20-/m1/s1
InChIKeyPQBMPUQYJGLDHI-HXUWFJFHSA-N
XLogP2.10
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70684570) is (3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is CN1CCN(c2ccc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)cc2)CC1.
What is the InChIKey of (3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is PQBMPUQYJGLDHI-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-31-6-8-32(9-7-31)21-4-2-18(3-5-21)26(36)34-12-10-33(11-13-34)25(35)16-20(30)14-19-15-23(28)24(29)17-22(19)27/h2-5,15,17,20H,6-14,16,30H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 503.57 g/mol, XLogP of 2.10, 6 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-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70684570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).