(2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide

C19H28FN3O2 — CID 70381488

IUPAC(2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1C[C@@H](C)N(CCCC(=O)c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C19H28FN3O2/c1-4-21-19(25)23-13-14(2)22(12-15(23)3)11-5-6-18(24)16-7-9-17(20)10-8-16/h7-10,14-15H,4-6,11-13H2,1-3H3,(H,21,25)/t14-,15+/m1/s1
InChIKeyUAEPZCMPPJUMSU-CABCVRRESA-N
MW349.45 g/mol
LogP2.91
Rot. Bonds6

About (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide

(2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 70381488) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide
PubChem CID70381488
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name(2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1C[C@@H](C)N(CCCC(=O)c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C19H28FN3O2/c1-4-21-19(25)23-13-14(2)22(12-15(23)3)11-5-6-18(24)16-7-9-17(20)10-8-16/h7-10,14-15H,4-6,11-13H2,1-3H3,(H,21,25)/t14-,15+/m1/s1
InChIKeyUAEPZCMPPJUMSU-CABCVRRESA-N
XLogP2.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide (CID 70381488) is (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide is CCNC(=O)N1C[C@@H](C)N(CCCC(=O)c2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is UAEPZCMPPJUMSU-CABCVRRESA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-4-21-19(25)23-13-14(2)22(12-15(23)3)11-5-6-18(24)16-7-9-17(20)10-8-16/h7-10,14-15H,4-6,11-13H2,1-3H3,(H,21,25)/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide?
(2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 349.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 70381488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).