N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide

C26H26N4O3 — CID 171911126

IUPACN-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)N[C@@]2(c3ccccc3)CCN(c3cc(C#N)ccn3)C[C@H]2O)c1
InChIInChI=1S/C26H26N4O3/c1-33-22-9-5-6-19(14-22)16-25(32)29-26(21-7-3-2-4-8-21)11-13-30(18-23(26)31)24-15-20(17-27)10-12-28-24/h2-10,12,14-15,23,31H,11,13,16,18H2,1H3,(H,29,32)/t23-,26-/m1/s1
InChIKeyCSRGEASYFYQHKT-ZEQKJWHPSA-N
MW442.52 g/mol
LogP2.79
Rot. Bonds6

About N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide

N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide (PubChem CID 171911126) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide
PubChem CID171911126
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)N[C@@]2(c3ccccc3)CCN(c3cc(C#N)ccn3)C[C@H]2O)c1
InChIInChI=1S/C26H26N4O3/c1-33-22-9-5-6-19(14-22)16-25(32)29-26(21-7-3-2-4-8-21)11-13-30(18-23(26)31)24-15-20(17-27)10-12-28-24/h2-10,12,14-15,23,31H,11,13,16,18H2,1H3,(H,29,32)/t23-,26-/m1/s1
InChIKeyCSRGEASYFYQHKT-ZEQKJWHPSA-N
XLogP2.79
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile
CID 56758099
N-[(3R,4R)-3-hydroxy-4-phenyl-1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]-3-methoxybenzamide
CID 172656282
2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile
CID 164690924
1-(4-cyano-2-pyridinyl)-4-ethylpiperidine-4-carboxylic acid
CID 63125819
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 56756919
1-(4-cyano-2-pyridinyl)-4-methylpiperidine-2-carboxylic acid
CID 114422351
N-[1-(bromomethyl)cyclopentyl]-2-(3-methoxyphenyl)acetamide
CID 113274875
2-[1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 45208072
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553
N-[(3R,4R)-4-(4-cyanophenoxy)oxan-3-yl]-2-(3-methoxyphenyl)acetamide
CID 91777220
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 122140434

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide (CID 171911126) is N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide is COc1cccc(CC(=O)N[C@@]2(c3ccccc3)CCN(c3cc(C#N)ccn3)C[C@H]2O)c1.
What is the InChIKey of N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide?
The InChIKey is CSRGEASYFYQHKT-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-33-22-9-5-6-19(14-22)16-25(32)29-26(21-7-3-2-4-8-21)11-13-30(18-23(26)31)24-15-20(17-27)10-12-28-24/h2-10,12,14-15,23,31H,11,13,16,18H2,1H3,(H,29,32)/t23-,26-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide?
N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 442.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(4-cyano-2-pyridinyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 171911126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).