2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid

C19H23F2N3O4 — CID 156515724

IUPAC2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2C(F)F)CC1
InChIInChI=1S/C19H23F2N3O4/c20-18(21)14-9-12(22-15-3-4-16(25)23-19(15)28)1-2-13(14)11-5-7-24(8-6-11)10-17(26)27/h1-2,9,11,15,18,22H,3-8,10H2,(H,26,27)(H,23,25,28)
InChIKeyPTMPMBVJKZIMJS-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.11
Rot. Bonds6

About 2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid

2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid (PubChem CID 156515724) has the molecular formula C19H23F2N3O4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid
PubChem CID156515724
Molecular FormulaC19H23F2N3O4
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2C(F)F)CC1
InChIInChI=1S/C19H23F2N3O4/c20-18(21)14-9-12(22-15-3-4-16(25)23-19(15)28)1-2-13(14)11-5-7-24(8-6-11)10-17(26)27/h1-2,9,11,15,18,22H,3-8,10H2,(H,26,27)(H,23,25,28)
InChIKeyPTMPMBVJKZIMJS-UHFFFAOYSA-N
XLogP2.11
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]acetic acid;hydrochloride
CID 175756578
2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 175584631
2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid
CID 166899983
3-[3-fluoro-4-(1-propylpiperidin-4-yl)anilino]piperidine-2,6-dione
CID 168856935
2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetic acid
CID 171108561
2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,5-difluorophenyl]piperidin-1-yl]acetic acid
CID 166472394
2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetic acid
CID 166899719
2-[4-[3-amino-4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-1-yl]acetic acid
CID 175548556
3-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]piperidine-2,6-dione
CID 166468153
3-[4-[1-(4-aminocyclohexyl)piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 172591564
(3S)-3-[4-[1-(2-oxo-2-piperazin-1-ylethyl)piperidin-4-yl]anilino]piperidine-2,6-dione
CID 175885718
CID 166168961
CID 166168961

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid (CID 156515724) is 2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2C(F)F)CC1.
What is the InChIKey of 2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid?
The InChIKey is PTMPMBVJKZIMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4/c20-18(21)14-9-12(22-15-3-4-16(25)23-19(15)28)1-2-13(14)11-5-7-24(8-6-11)10-17(26)27/h1-2,9,11,15,18,22H,3-8,10H2,(H,26,27)(H,23,25,28).
What are the key properties of 2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid?
2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid has a molecular weight of 395.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(difluoromethyl)-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 156515724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).