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

C22H26F3N3O2 — CID 70686720

IUPAC(3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC(O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIInChI=1S/C22H26F3N3O2/c1-14(29)15-2-4-18(5-3-15)27-6-8-28(9-7-27)22(30)12-17(26)10-16-11-20(24)21(25)13-19(16)23/h2-5,11,13-14,17,29H,6-10,12,26H2,1H3/t14?,17-/m1/s1
InChIKeyJFAMDMWBNSKMDL-FBMWCMRBSA-N
MW421.46 g/mol
LogP2.77
Rot. Bonds6

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

(3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70686720) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70686720
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name(3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC(O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIInChI=1S/C22H26F3N3O2/c1-14(29)15-2-4-18(5-3-15)27-6-8-28(9-7-27)22(30)12-17(26)10-16-11-20(24)21(25)13-19(16)23/h2-5,11,13-14,17,29H,6-10,12,26H2,1H3/t14?,17-/m1/s1
InChIKeyJFAMDMWBNSKMDL-FBMWCMRBSA-N
XLogP2.77
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70686720) is (3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is CC(O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1.
What is the InChIKey of (3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is JFAMDMWBNSKMDL-FBMWCMRBSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-14(29)15-2-4-18(5-3-15)27-6-8-28(9-7-27)22(30)12-17(26)10-16-11-20(24)21(25)13-19(16)23/h2-5,11,13-14,17,29H,6-10,12,26H2,1H3/t14?,17-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 421.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70686720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).