(2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide

C21H21Cl2F2N3O3 — CID 10151906

IUPAC(2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide
SMILESN[C@@H](CO)C(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C21H21Cl2F2N3O3/c22-15-7-14(27-21(31)18(26)10-29)8-16(23)20(15)28-9-11(1-4-19(28)30)5-12-2-3-13(24)6-17(12)25/h2-3,6-8,11,18,29H,1,4-5,9-10,26H2,(H,27,31)/t11?,18-/m0/s1
InChIKeyIFEXIZSKXSYHJD-MCEAHNFKSA-N
MW472.32 g/mol
LogP3.52
Rot. Bonds6

About (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide

(2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide (PubChem CID 10151906) has the molecular formula C21H21Cl2F2N3O3 and a molecular weight of 472.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide
PubChem CID10151906
Molecular FormulaC21H21Cl2F2N3O3
Molecular Weight472.32 g/mol
Exact Mass471.09
IUPAC Name(2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide
SMILESN[C@@H](CO)C(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C21H21Cl2F2N3O3/c22-15-7-14(27-21(31)18(26)10-29)8-16(23)20(15)28-9-11(1-4-19(28)30)5-12-2-3-13(24)6-17(12)25/h2-3,6-8,11,18,29H,1,4-5,9-10,26H2,(H,27,31)/t11?,18-/m0/s1
InChIKeyIFEXIZSKXSYHJD-MCEAHNFKSA-N
XLogP3.52
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide 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 (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide (CID 10151906) is (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide is N[C@@H](CO)C(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide?
The InChIKey is IFEXIZSKXSYHJD-MCEAHNFKSA-N. The full InChI is InChI=1S/C21H21Cl2F2N3O3/c22-15-7-14(27-21(31)18(26)10-29)8-16(23)20(15)28-9-11(1-4-19(28)30)5-12-2-3-13(24)6-17(12)25/h2-3,6-8,11,18,29H,1,4-5,9-10,26H2,(H,27,31)/t11?,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide?
(2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide has a molecular weight of 472.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-3-hydroxypropanamide is sourced from PubChem (CID 10151906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).