2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide

C25H31ClF2N4O2 — CID 58786673

IUPAC2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C(c1ccc(F)cc1F)N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H31ClF2N4O2/c1-3-30(4-2)25(34)23(20-10-9-19(27)16-21(20)28)31-11-13-32(14-12-31)24(33)22(29)15-17-5-7-18(26)8-6-17/h5-10,16,22-23H,3-4,11-15,29H2,1-2H3/t22-,23?/m1/s1
InChIKeyXUDGBEBKWUMSBO-WTQRLHSKSA-N
MW493.00 g/mol
LogP3.24
Rot. Bonds8

About 2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide

2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide (PubChem CID 58786673) has the molecular formula C25H31ClF2N4O2 and a molecular weight of 493.00 g/mol. Its IUPAC name is 2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide
PubChem CID58786673
Molecular FormulaC25H31ClF2N4O2
Molecular Weight493.00 g/mol
Exact Mass492.21
IUPAC Name2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C(c1ccc(F)cc1F)N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H31ClF2N4O2/c1-3-30(4-2)25(34)23(20-10-9-19(27)16-21(20)28)31-11-13-32(14-12-31)24(33)22(29)15-17-5-7-18(26)8-6-17/h5-10,16,22-23H,3-4,11-15,29H2,1-2H3/t22-,23?/m1/s1
InChIKeyXUDGBEBKWUMSBO-WTQRLHSKSA-N
XLogP3.24
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide?
The IUPAC name of 2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide (CID 58786673) is 2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide is CCN(CC)C(=O)C(c1ccc(F)cc1F)N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide?
The InChIKey is XUDGBEBKWUMSBO-WTQRLHSKSA-N. The full InChI is InChI=1S/C25H31ClF2N4O2/c1-3-30(4-2)25(34)23(20-10-9-19(27)16-21(20)28)31-11-13-32(14-12-31)24(33)22(29)15-17-5-7-18(26)8-6-17/h5-10,16,22-23H,3-4,11-15,29H2,1-2H3/t22-,23?/m1/s1.
What are the key properties of 2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide?
2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide has a molecular weight of 493.00 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide is sourced from PubChem (CID 58786673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).