3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide

C16H21FN4O3 — CID 95716172

IUPAC3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide
SMILESNC(=O)CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1
InChIInChI=1S/C16H21FN4O3/c17-12-3-1-2-11(8-12)10-21-7-6-20-16(24)13(21)9-15(23)19-5-4-14(18)22/h1-3,8,13H,4-7,9-10H2,(H2,18,22)(H,19,23)(H,20,24)/t13-/m1/s1
InChIKeyYKRRIXGAIRBKHJ-CYBMUJFWSA-N
MW336.37 g/mol
LogP-0.49
Rot. Bonds7

About 3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide

3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide (PubChem CID 95716172) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide
PubChem CID95716172
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide
SMILESNC(=O)CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1
InChIInChI=1S/C16H21FN4O3/c17-12-3-1-2-11(8-12)10-21-7-6-20-16(24)13(21)9-15(23)19-5-4-14(18)22/h1-3,8,13H,4-7,9-10H2,(H2,18,22)(H,19,23)(H,20,24)/t13-/m1/s1
InChIKeyYKRRIXGAIRBKHJ-CYBMUJFWSA-N
XLogP-0.49
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95725614
N-[2-(3-fluorophenyl)ethyl]-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 42393367
3-[[2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetyl]amino]propanamide
CID 56895540
N-[2-(3-fluorophenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45249769
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
CID 46968283
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45210149
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-methylcyclobutyl)acetamide
CID 46970496
2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 26394507
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45174392
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 45185305
ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
CID 45220215

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide?
The IUPAC name of 3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide (CID 95716172) is 3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide.
What is the SMILES notation for 3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide?
The canonical SMILES for 3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide is NC(=O)CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1.
What is the InChIKey of 3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide?
The InChIKey is YKRRIXGAIRBKHJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21FN4O3/c17-12-3-1-2-11(8-12)10-21-7-6-20-16(24)13(21)9-15(23)19-5-4-14(18)22/h1-3,8,13H,4-7,9-10H2,(H2,18,22)(H,19,23)(H,20,24)/t13-/m1/s1.
What are the key properties of 3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide?
3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide has a molecular weight of 336.37 g/mol, XLogP of -0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2R)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]propanamide is sourced from PubChem (CID 95716172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).