2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide

C23H29FN4O2 — CID 10304855

IUPAC2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(C(=O)C[C@H](N)Cc2ccccc2F)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C23H29FN4O2/c24-21-9-5-4-8-18(21)13-19(25)14-23(30)28-11-10-27(16-22(26)29)15-20(28)12-17-6-2-1-3-7-17/h1-9,19-20H,10-16,25H2,(H2,26,29)/t19-,20-/m1/s1
InChIKeyMFAJXYPDNZVGGJ-WOJBJXKFSA-N
MW412.51 g/mol
LogP1.33
Rot. Bonds8

About 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide

2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide (PubChem CID 10304855) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide
PubChem CID10304855
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(C(=O)C[C@H](N)Cc2ccccc2F)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C23H29FN4O2/c24-21-9-5-4-8-18(21)13-19(25)14-23(30)28-11-10-27(16-22(26)29)15-20(28)12-17-6-2-1-3-7-17/h1-9,19-20H,10-16,25H2,(H2,26,29)/t19-,20-/m1/s1
InChIKeyMFAJXYPDNZVGGJ-WOJBJXKFSA-N
XLogP1.33
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
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Phenylalanylphenylalanylamide
CID 85169
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5494385
(3R)-4-((3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-methyl-1,4-diazepan-2-one
CID 10450114
(3r)-4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-3-(2,2,2-Trifluoroethyl)-1,4-Diazepan-2-One
CID 11592154
2-Amino-3-phenyl-1-(piperidin-1-yl)propan-1-one hydrochloride
CID 24761491
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 23646450
(D)-Phe-(D)-Phe-NH2
CID 7037588
(L)-Phe-(D)-Phe-NH2
CID 7088460
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide?
The IUPAC name of 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide (CID 10304855) is 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide?
The canonical SMILES for 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide is NC(=O)CN1CCN(C(=O)C[C@H](N)Cc2ccccc2F)[C@H](Cc2ccccc2)C1.
What is the InChIKey of 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide?
The InChIKey is MFAJXYPDNZVGGJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H29FN4O2/c24-21-9-5-4-8-18(21)13-19(25)14-23(30)28-11-10-27(16-22(26)29)15-20(28)12-17-6-2-1-3-7-17/h1-9,19-20H,10-16,25H2,(H2,26,29)/t19-,20-/m1/s1.
What are the key properties of 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide?
2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide has a molecular weight of 412.51 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]acetamide is sourced from PubChem (CID 10304855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).