[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C20H20Cl2N4O5 — CID 41039402

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H20Cl2N4O5/c1-12-3-2-6-25(10-12)16-5-4-13(7-17(16)26(29)30)20(28)31-11-18(27)24-19-15(22)8-14(21)9-23-19/h4-5,7-9,12H,2-3,6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1
InChIKeyNWQUWPMMIBUSKZ-GFCCVEGCSA-N
MW467.31 g/mol
LogP4.33
Rot. Bonds6

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 41039402) has the molecular formula C20H20Cl2N4O5 and a molecular weight of 467.31 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID41039402
Molecular FormulaC20H20Cl2N4O5
Molecular Weight467.31 g/mol
Exact Mass466.08
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H20Cl2N4O5/c1-12-3-2-6-25(10-12)16-5-4-13(7-17(16)26(29)30)20(28)31-11-18(27)24-19-15(22)8-14(21)9-23-19/h4-5,7-9,12H,2-3,6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1
InChIKeyNWQUWPMMIBUSKZ-GFCCVEGCSA-N
XLogP4.33
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 3472725
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4638659
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880779
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483775
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854291
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962946
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 24518313

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 41039402) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is NWQUWPMMIBUSKZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20Cl2N4O5/c1-12-3-2-6-25(10-12)16-5-4-13(7-17(16)26(29)30)20(28)31-11-18(27)24-19-15(22)8-14(21)9-23-19/h4-5,7-9,12H,2-3,6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1.
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 467.31 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 41039402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).