2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide

C21H30F2N4O3 — CID 124885878

IUPAC2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide
SMILESCN1CCN(CCCNC(=O)C(F)(F)C(=O)N2CCOCC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H30F2N4O3/c1-25-10-11-26(18(16-25)17-6-3-2-4-7-17)9-5-8-24-19(28)21(22,23)20(29)27-12-14-30-15-13-27/h2-4,6-7,18H,5,8-16H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyBWLRLYAGBFDPSR-SFHVURJKSA-N
MW424.49 g/mol
LogP0.98
Rot. Bonds7

About 2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide

2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide (PubChem CID 124885878) has the molecular formula C21H30F2N4O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide
PubChem CID124885878
Molecular FormulaC21H30F2N4O3
Molecular Weight424.49 g/mol
Exact Mass424.23
IUPAC Name2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide
SMILESCN1CCN(CCCNC(=O)C(F)(F)C(=O)N2CCOCC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H30F2N4O3/c1-25-10-11-26(18(16-25)17-6-3-2-4-7-17)9-5-8-24-19(28)21(22,23)20(29)27-12-14-30-15-13-27/h2-4,6-7,18H,5,8-16H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyBWLRLYAGBFDPSR-SFHVURJKSA-N
XLogP0.98
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-phenylpropanamide
CID 37295921
(2R)-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-2-phenylbutanamide
CID 124813932
2-(2-methoxyphenyl)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]acetamide
CID 37295525
methyl 4-(4-methyl-2-phenylpiperazin-1-yl)butanoate
CID 43377701
N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 166205908
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021036
5-(4-methyl-2-phenylpiperazin-1-yl)pentan-1-ol
CID 62227844
N',4-dimethyl-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111211763
3-(4-methyl-2-phenylpiperazin-1-yl)propan-1-ol
CID 43393739
2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide
CID 42957275
3-(1,3-benzodioxol-5-yl)-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]propanamide
CID 55620679
N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 55939655

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide?
The IUPAC name of 2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide (CID 124885878) is 2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide.
What is the SMILES notation for 2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide?
The canonical SMILES for 2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide is CN1CCN(CCCNC(=O)C(F)(F)C(=O)N2CCOCC2)[C@H](c2ccccc2)C1.
What is the InChIKey of 2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide?
The InChIKey is BWLRLYAGBFDPSR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30F2N4O3/c1-25-10-11-26(18(16-25)17-6-3-2-4-7-17)9-5-8-24-19(28)21(22,23)20(29)27-12-14-30-15-13-27/h2-4,6-7,18H,5,8-16H2,1H3,(H,24,28)/t18-/m0/s1.
What are the key properties of 2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide?
2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide has a molecular weight of 424.49 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide is sourced from PubChem (CID 124885878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).