4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C33H38ClF2N5O3 — CID 22263715

IUPAC4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2CN2CCN(C(=O)Nc3ccccc3F)CC2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C33H38ClF2N5O3/c1-23-19-41(24(2)18-40(23)20-25-7-10-28(35)11-8-25)32(42)22-44-31-12-9-27(34)17-26(31)21-38-13-15-39(16-14-38)33(43)37-30-6-4-3-5-29(30)36/h3-12,17,23-24H,13-16,18-22H2,1-2H3,(H,37,43)
InChIKeyQYCCZNUUPIATOP-UHFFFAOYSA-N
MW626.15 g/mol
LogP5.47
Rot. Bonds8

About 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 22263715) has the molecular formula C33H38ClF2N5O3 and a molecular weight of 626.15 g/mol. Its IUPAC name is 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID22263715
Molecular FormulaC33H38ClF2N5O3
Molecular Weight626.15 g/mol
Exact Mass625.26
IUPAC Name4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)COc2ccc(Cl)cc2CN2CCN(C(=O)Nc3ccccc3F)CC2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C33H38ClF2N5O3/c1-23-19-41(24(2)18-40(23)20-25-7-10-28(35)11-8-25)32(42)22-44-31-12-9-27(34)17-26(31)21-38-13-15-39(16-14-38)33(43)37-30-6-4-3-5-29(30)36/h3-12,17,23-24H,13-16,18-22H2,1-2H3,(H,37,43)
InChIKeyQYCCZNUUPIATOP-UHFFFAOYSA-N
XLogP5.47
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.15
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 22263715) is 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is CC1CN(C(=O)COc2ccc(Cl)cc2CN2CCN(C(=O)Nc3ccccc3F)CC2)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is QYCCZNUUPIATOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF2N5O3/c1-23-19-41(24(2)18-40(23)20-25-7-10-28(35)11-8-25)32(42)22-44-31-12-9-27(34)17-26(31)21-38-13-15-39(16-14-38)33(43)37-30-6-4-3-5-29(30)36/h3-12,17,23-24H,13-16,18-22H2,1-2H3,(H,37,43).
What are the key properties of 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 626.15 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 22263715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).