2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide

C24H30Cl2FN3O4S — CID 76580957

IUPAC2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
SMILESCC(CCN1CCN(S(C)(=O)=O)CC1)(C(=O)NC(CO)c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H30Cl2FN3O4S/c1-24(18-5-8-20(25)21(26)15-18,9-10-29-11-13-30(14-12-29)35(2,33)34)23(32)28-22(16-31)17-3-6-19(27)7-4-17/h3-8,15,22,31H,9-14,16H2,1-2H3,(H,28,32)
InChIKeyVORLPAYOENWXEN-UHFFFAOYSA-N
MW546.49 g/mol
LogP3.21
Rot. Bonds9

About 2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide

2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide (PubChem CID 76580957) has the molecular formula C24H30Cl2FN3O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
PubChem CID76580957
Molecular FormulaC24H30Cl2FN3O4S
Molecular Weight546.49 g/mol
Exact Mass545.13
IUPAC Name2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
SMILESCC(CCN1CCN(S(C)(=O)=O)CC1)(C(=O)NC(CO)c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H30Cl2FN3O4S/c1-24(18-5-8-20(25)21(26)15-18,9-10-29-11-13-30(14-12-29)35(2,33)34)23(32)28-22(16-31)17-3-6-19(27)7-4-17/h3-8,15,22,31H,9-14,16H2,1-2H3,(H,28,32)
InChIKeyVORLPAYOENWXEN-UHFFFAOYSA-N
XLogP3.21
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
CID 58119960
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 25124323
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 66646116
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143775970
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide
CID 25123346
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
CID 74433427
(2R)-2-(4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-2,5,5-trimethylhexanamide
CID 68873088
2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
CID 66646719
(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide
CID 143775943
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 55354672
N-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(1-propylpiperidin-4-yl)acetamide
CID 97272567
2-ethoxy-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 131951394

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide (CID 76580957) is 2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide is CC(CCN1CCN(S(C)(=O)=O)CC1)(C(=O)NC(CO)c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
The InChIKey is VORLPAYOENWXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2FN3O4S/c1-24(18-5-8-20(25)21(26)15-18,9-10-29-11-13-30(14-12-29)35(2,33)34)23(32)28-22(16-31)17-3-6-19(27)7-4-17/h3-8,15,22,31H,9-14,16H2,1-2H3,(H,28,32).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide has a molecular weight of 546.49 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide is sourced from PubChem (CID 76580957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).