4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide

C26H32Cl2FN3O3 — CID 58119960

IUPAC4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
SMILESCC(=O)NC1CCN(CCC(C)(C(=O)N[C@H](CO)c2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H32Cl2FN3O3/c1-17(34)30-21-9-12-32(13-10-21)14-11-26(2,19-5-8-22(27)23(28)15-19)25(35)31-24(16-33)18-3-6-20(29)7-4-18/h3-8,15,21,24,33H,9-14,16H2,1-2H3,(H,30,34)(H,31,35)/t24-,26?/m1/s1
InChIKeyIPBRJOYAQABCJB-RMVMEJTISA-N
MW524.46 g/mol
LogP4.23
Rot. Bonds9

About 4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide

4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide (PubChem CID 58119960) has the molecular formula C26H32Cl2FN3O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is 4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide.

Molecular Properties

Compound Name4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
PubChem CID58119960
Molecular FormulaC26H32Cl2FN3O3
Molecular Weight524.46 g/mol
Exact Mass523.18
IUPAC Name4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
SMILESCC(=O)NC1CCN(CCC(C)(C(=O)N[C@H](CO)c2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H32Cl2FN3O3/c1-17(34)30-21-9-12-32(13-10-21)14-11-26(2,19-5-8-22(27)23(28)15-19)25(35)31-24(16-33)18-3-6-20(29)7-4-18/h3-8,15,21,24,33H,9-14,16H2,1-2H3,(H,30,34)(H,31,35)/t24-,26?/m1/s1
InChIKeyIPBRJOYAQABCJB-RMVMEJTISA-N
XLogP4.23
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 66646116
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
CID 74433427
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143775970
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
(2R)-2-(4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-2,5,5-trimethylhexanamide
CID 68873088
N-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(1-propylpiperidin-4-yl)acetamide
CID 97272567
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
N'-[(2-chlorophenyl)methyl]-2,6-bis(3,4-dichlorophenyl)-N,N',2,6-tetramethyl-N-[(4-methylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-3-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]heptanediamide;2-(3,4-dichlorophenyl)-N-[1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide
CID 87518334
N-[1-[3-(3,4-dichlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]piperidin-4-yl]acetamide
CID 23567564
2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide
CID 87088792

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide?
The IUPAC name of 4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide (CID 58119960) is 4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide.
What is the SMILES notation for 4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide?
The canonical SMILES for 4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide is CC(=O)NC1CCN(CCC(C)(C(=O)N[C@H](CO)c2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide?
The InChIKey is IPBRJOYAQABCJB-RMVMEJTISA-N. The full InChI is InChI=1S/C26H32Cl2FN3O3/c1-17(34)30-21-9-12-32(13-10-21)14-11-26(2,19-5-8-22(27)23(28)15-19)25(35)31-24(16-33)18-3-6-20(29)7-4-18/h3-8,15,21,24,33H,9-14,16H2,1-2H3,(H,30,34)(H,31,35)/t24-,26?/m1/s1.
What are the key properties of 4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide?
4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide has a molecular weight of 524.46 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide is sourced from PubChem (CID 58119960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).