(3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid

C20H22F3N5O4 — CID 170313763

IUPAC(3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N[C@H]3CCN(C(=O)O)C[C@H]3C(F)(F)F)cc21
InChIInChI=1S/C20H22F3N5O4/c1-27-15-8-10(24-14-6-7-28(19(31)32)9-13(14)20(21,22)23)2-3-11(15)17(26-27)12-4-5-16(29)25-18(12)30/h2-3,8,12-14,24H,4-7,9H2,1H3,(H,31,32)(H,25,29,30)/t12?,13-,14+/m1/s1
InChIKeyZUEOYMJXDMIOGT-IUZLNWEFSA-N
MW453.42 g/mol
LogP2.44
Rot. Bonds3

About (3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid

(3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 170313763) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is (3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID170313763
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name(3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N[C@H]3CCN(C(=O)O)C[C@H]3C(F)(F)F)cc21
InChIInChI=1S/C20H22F3N5O4/c1-27-15-8-10(24-14-6-7-28(19(31)32)9-13(14)20(21,22)23)2-3-11(15)17(26-27)12-4-5-16(29)25-18(12)30/h2-3,8,12-14,24H,4-7,9H2,1H3,(H,31,32)(H,25,29,30)/t12?,13-,14+/m1/s1
InChIKeyZUEOYMJXDMIOGT-IUZLNWEFSA-N
XLogP2.44
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid (CID 170313763) is (3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N[C@H]3CCN(C(=O)O)C[C@H]3C(F)(F)F)cc21.
What is the InChIKey of (3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is ZUEOYMJXDMIOGT-IUZLNWEFSA-N. The full InChI is InChI=1S/C20H22F3N5O4/c1-27-15-8-10(24-14-6-7-28(19(31)32)9-13(14)20(21,22)23)2-3-11(15)17(26-27)12-4-5-16(29)25-18(12)30/h2-3,8,12-14,24H,4-7,9H2,1H3,(H,31,32)(H,25,29,30)/t12?,13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid?
(3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 453.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 170313763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).