(2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

C23H25F2N3O3 — CID 70089656

IUPAC(2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1CCNC(=O)C1Cc1ccccc1
InChIInChI=1S/C23H25F2N3O3/c1-14(27-21(29)12-16-9-17(24)13-18(25)10-16)22(30)28-20-7-8-26-23(31)19(20)11-15-5-3-2-4-6-15/h2-6,9-10,13-14,19-20H,7-8,11-12H2,1H3,(H,26,31)(H,27,29)(H,28,30)/t14-,19?,20-/m0/s1
InChIKeyPUEMUKHULSDNIP-JUJMCKSGSA-N
MW429.47 g/mol
LogP1.88
Rot. Bonds7

About (2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

(2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (PubChem CID 70089656) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
PubChem CID70089656
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1CCNC(=O)C1Cc1ccccc1
InChIInChI=1S/C23H25F2N3O3/c1-14(27-21(29)12-16-9-17(24)13-18(25)10-16)22(30)28-20-7-8-26-23(31)19(20)11-15-5-3-2-4-6-15/h2-6,9-10,13-14,19-20H,7-8,11-12H2,1H3,(H,26,31)(H,27,29)(H,28,30)/t14-,19?,20-/m0/s1
InChIKeyPUEMUKHULSDNIP-JUJMCKSGSA-N
XLogP1.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (CID 70089656) is (2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1CCNC(=O)C1Cc1ccccc1.
What is the InChIKey of (2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The InChIKey is PUEMUKHULSDNIP-JUJMCKSGSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-14(27-21(29)12-16-9-17(24)13-18(25)10-16)22(30)28-20-7-8-26-23(31)19(20)11-15-5-3-2-4-6-15/h2-6,9-10,13-14,19-20H,7-8,11-12H2,1H3,(H,26,31)(H,27,29)(H,28,30)/t14-,19?,20-/m0/s1.
What are the key properties of (2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
(2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide has a molecular weight of 429.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-3-benzyl-2-oxopiperidin-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 70089656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).