(3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid

C19H22F3N5O5 — CID 175394761

IUPAC(3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESO=C1CCC(Nc2cccc(NC(=O)CN3CCN(C(=O)O)C[C@@H]3C(F)(F)F)c2)C(=O)N1
InChIInChI=1S/C19H22F3N5O5/c20-19(21,22)14-9-27(18(31)32)7-6-26(14)10-16(29)24-12-3-1-2-11(8-12)23-13-4-5-15(28)25-17(13)30/h1-3,8,13-14,23H,4-7,9-10H2,(H,24,29)(H,31,32)(H,25,28,30)/t13?,14-/m1/s1
InChIKeyJLYKPNQDPJPXME-ARLHGKGLSA-N
MW457.41 g/mol
LogP1.07
Rot. Bonds5

About (3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid

(3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 175394761) has the molecular formula C19H22F3N5O5 and a molecular weight of 457.41 g/mol. Its IUPAC name is (3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
PubChem CID175394761
Molecular FormulaC19H22F3N5O5
Molecular Weight457.41 g/mol
Exact Mass457.16
IUPAC Name(3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESO=C1CCC(Nc2cccc(NC(=O)CN3CCN(C(=O)O)C[C@@H]3C(F)(F)F)c2)C(=O)N1
InChIInChI=1S/C19H22F3N5O5/c20-19(21,22)14-9-27(18(31)32)7-6-26(14)10-16(29)24-12-3-1-2-11(8-12)23-13-4-5-15(28)25-17(13)30/h1-3,8,13-14,23H,4-7,9-10H2,(H,24,29)(H,31,32)(H,25,28,30)/t13?,14-/m1/s1
InChIKeyJLYKPNQDPJPXME-ARLHGKGLSA-N
XLogP1.07
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylpiperidin-1-yl)-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
CID 162504384
N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-2-(trifluoromethyl)piperazin-1-yl]acetamide
CID 162510374
2-[(2S,6R)-2,6-dimethyl-4-propylpiperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide
CID 170042265
2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]-N-[3-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]acetamide
CID 162510400
3-(3-hydroxyanilino)piperidine-2,6-dione
CID 170904961
N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-6-methyl-3-methylidenenonanamide
CID 167071320
3-(3-acetylanilino)piperidine-2,6-dione;ethane
CID 170751142
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 146573080
N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2-[(2R)-2-(trifluoromethyl)piperazin-1-yl]acetamide
CID 166553665
N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide
CID 162510361
3-(3-aminoanilino)piperidine-2,6-dione;dichloromethane
CID 169082326
2-[4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenyl]propyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
CID 154945161

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (CID 175394761) is (3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is O=C1CCC(Nc2cccc(NC(=O)CN3CCN(C(=O)O)C[C@@H]3C(F)(F)F)c2)C(=O)N1.
What is the InChIKey of (3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The InChIKey is JLYKPNQDPJPXME-ARLHGKGLSA-N. The full InChI is InChI=1S/C19H22F3N5O5/c20-19(21,22)14-9-27(18(31)32)7-6-26(14)10-16(29)24-12-3-1-2-11(8-12)23-13-4-5-15(28)25-17(13)30/h1-3,8,13-14,23H,4-7,9-10H2,(H,24,29)(H,31,32)(H,25,28,30)/t13?,14-/m1/s1.
What are the key properties of (3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
(3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 457.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]anilino]-2-oxoethyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175394761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).