2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid

C19H24F3N3O4 — CID 166168444

IUPAC2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid
SMILESCNC(=O)C(CCC=O)Nc1ccc(C2CCN(CC(=O)O)CC2(F)F)c(F)c1
InChIInChI=1S/C19H24F3N3O4/c1-23-18(29)16(3-2-8-26)24-12-4-5-13(15(20)9-12)14-6-7-25(10-17(27)28)11-19(14,21)22/h4-5,8-9,14,16,24H,2-3,6-7,10-11H2,1H3,(H,23,29)(H,27,28)
InChIKeyZBBDKZRRJORMOF-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.84
Rot. Bonds9

About 2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid

2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid (PubChem CID 166168444) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid
PubChem CID166168444
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Name2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid
SMILESCNC(=O)C(CCC=O)Nc1ccc(C2CCN(CC(=O)O)CC2(F)F)c(F)c1
InChIInChI=1S/C19H24F3N3O4/c1-23-18(29)16(3-2-8-26)24-12-4-5-13(15(20)9-12)14-6-7-25(10-17(27)28)11-19(14,21)22/h4-5,8-9,14,16,24H,2-3,6-7,10-11H2,1H3,(H,23,29)(H,27,28)
InChIKeyZBBDKZRRJORMOF-UHFFFAOYSA-N
XLogP1.84
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 172591166
2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide
CID 177160541
N-methyl-5-oxo-2-[4-propan-2-yl-3-(trifluoromethyl)anilino]pentanamide
CID 170749859
2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid
CID 166168025
ethane;2-[[5-fluoro-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-pyridinyl]amino]-N-methyl-5-oxopentanamide
CID 177356048
2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide
CID 162725977
4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal
CID 177355721
2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid
CID 167471026
2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide
CID 177355641
2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide
CID 177011400
ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide
CID 178140129
2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetic acid
CID 156798431

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid (CID 166168444) is 2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid is CNC(=O)C(CCC=O)Nc1ccc(C2CCN(CC(=O)O)CC2(F)F)c(F)c1.
What is the InChIKey of 2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid?
The InChIKey is ZBBDKZRRJORMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O4/c1-23-18(29)16(3-2-8-26)24-12-4-5-13(15(20)9-12)14-6-7-25(10-17(27)28)11-19(14,21)22/h4-5,8-9,14,16,24H,2-3,6-7,10-11H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid?
2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid has a molecular weight of 415.41 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 166168444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).