4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C52H52Cl2F2N8O6 — CID 134495500

IUPAC4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCN1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O.CN1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O
InChIInChI=1S/2C26H26ClFN4O3/c2*1-32-8-7-15(12-24(32)34)18-10-21(25(29)30-13-18)16-5-6-20(22(28)11-16)26(35)31-23(14-33)17-3-2-4-19(27)9-17/h2*2-6,9-11,13,15,23,33H,7-8,12,14H2,1H3,(H2,29,30)(H,31,35)/t2*15?,23-/m11/s1
InChIKeyWUCNNXXMHDZMDF-MOLUQGDGSA-N
MW993.94 g/mol
LogP7.84
Rot. Bonds12

About 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 134495500) has the molecular formula C52H52Cl2F2N8O6 and a molecular weight of 993.94 g/mol. Its IUPAC name is 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID134495500
Molecular FormulaC52H52Cl2F2N8O6
Molecular Weight993.94 g/mol
Exact Mass992.34
IUPAC Name4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCN1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O.CN1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O
InChIInChI=1S/2C26H26ClFN4O3/c2*1-32-8-7-15(12-24(32)34)18-10-21(25(29)30-13-18)16-5-6-20(22(28)11-16)26(35)31-23(14-33)17-3-2-4-19(27)9-17/h2*2-6,9-11,13,15,23,33H,7-8,12,14H2,1H3,(H2,29,30)(H,31,35)/t2*15?,23-/m11/s1
InChIKeyWUCNNXXMHDZMDF-MOLUQGDGSA-N
XLogP7.84
TPSA217.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.94
LogP ≤ 57.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 134495500) is 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is CN1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O.CN1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)c2)CC1=O.
What is the InChIKey of 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is WUCNNXXMHDZMDF-MOLUQGDGSA-N. The full InChI is InChI=1S/2C26H26ClFN4O3/c2*1-32-8-7-15(12-24(32)34)18-10-21(25(29)30-13-18)16-5-6-20(22(28)11-16)26(35)31-23(14-33)17-3-2-4-19(27)9-17/h2*2-6,9-11,13,15,23,33H,7-8,12,14H2,1H3,(H2,29,30)(H,31,35)/t2*15?,23-/m11/s1.
What are the key properties of 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 993.94 g/mol, XLogP of 7.84, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 134495500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).