4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide

C21H25ClN4O4 — CID 67914575

IUPAC4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccn2)C[C@@H]1O
InChIInChI=1S/C21H25ClN4O4/c1-13(27)24-18-10-20(30-2)15(9-16(18)22)21(29)25-17-6-8-26(12-19(17)28)11-14-5-3-4-7-23-14/h3-5,7,9-10,17,19,28H,6,8,11-12H2,1-2H3,(H,24,27)(H,25,29)/t17-,19+/m1/s1
InChIKeyHTNMAKUANBHPJQ-MJGOQNOKSA-N
MW432.91 g/mol
LogP2.07
Rot. Bonds6

About 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide

4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide (PubChem CID 67914575) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide
PubChem CID67914575
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccn2)C[C@@H]1O
InChIInChI=1S/C21H25ClN4O4/c1-13(27)24-18-10-20(30-2)15(9-16(18)22)21(29)25-17-6-8-26(12-19(17)28)11-14-5-3-4-7-23-14/h3-5,7,9-10,17,19,28H,6,8,11-12H2,1-2H3,(H,24,27)(H,25,29)/t17-,19+/m1/s1
InChIKeyHTNMAKUANBHPJQ-MJGOQNOKSA-N
XLogP2.07
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide with MolForge

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Related Compounds

2-chloro-N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-5-methylbenzamide
CID 91841222
N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 91843528
5-chloro-N-[(3S,4S)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 164642664
3-ethoxy-N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 91834182
4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 15096838
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365
2,3-dichloro-N-[(3R)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzamide
CID 166287246
4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
CID 10004356
N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-phenylcyclopentane-1-carboxamide
CID 91832262
N-[(3R,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 91839977
4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 11729708

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide?
The IUPAC name of 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide (CID 67914575) is 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide?
The canonical SMILES for 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide is COc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccn2)C[C@@H]1O.
What is the InChIKey of 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide?
The InChIKey is HTNMAKUANBHPJQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-13(27)24-18-10-20(30-2)15(9-16(18)22)21(29)25-17-6-8-26(12-19(17)28)11-14-5-3-4-7-23-14/h3-5,7,9-10,17,19,28H,6,8,11-12H2,1-2H3,(H,24,27)(H,25,29)/t17-,19+/m1/s1.
What are the key properties of 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide?
4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide has a molecular weight of 432.91 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 67914575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).