4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C25H24ClFN4O3 — CID 118045961

IUPAC4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(=O)NC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C25H24ClFN4O3/c26-18-3-1-2-15(8-18)22(13-32)31-25(34)19-6-4-14(10-21(19)27)20-9-17(12-30-24(20)28)16-5-7-23(33)29-11-16/h1-4,6,8-10,12,16,22,32H,5,7,11,13H2,(H2,28,30)(H,29,33)(H,31,34)/t16?,22-/m1/s1
InChIKeyMDEDOKMHAACSEX-VXNXSFHZSA-N
MW482.94 g/mol
LogP3.58
Rot. Bonds6

About 4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045961) has the molecular formula C25H24ClFN4O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is 4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045961
Molecular FormulaC25H24ClFN4O3
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC Name4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(=O)NC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C25H24ClFN4O3/c26-18-3-1-2-15(8-18)22(13-32)31-25(34)19-6-4-14(10-21(19)27)20-9-17(12-30-24(20)28)16-5-7-23(33)29-11-16/h1-4,6,8-10,12,16,22,32H,5,7,11,13H2,(H2,28,30)(H,29,33)(H,31,34)/t16?,22-/m1/s1
InChIKeyMDEDOKMHAACSEX-VXNXSFHZSA-N
XLogP3.58
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045961) is 4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(=O)NC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is MDEDOKMHAACSEX-VXNXSFHZSA-N. The full InChI is InChI=1S/C25H24ClFN4O3/c26-18-3-1-2-15(8-18)22(13-32)31-25(34)19-6-4-14(10-21(19)27)20-9-17(12-30-24(20)28)16-5-7-23(33)29-11-16/h1-4,6,8-10,12,16,22,32H,5,7,11,13H2,(H2,28,30)(H,29,33)(H,31,34)/t16?,22-/m1/s1.
What are the key properties of 4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 482.94 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(6-oxopiperidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).