N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide

C22H26N6O2 — CID 171908154

IUPACN-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide
SMILESCn1cnnc1CN1CC[C@](NC(=O)Cc2ccncc2)(c2ccccc2)[C@H](O)C1
InChIInChI=1S/C22H26N6O2/c1-27-16-24-26-20(27)15-28-12-9-22(19(29)14-28,18-5-3-2-4-6-18)25-21(30)13-17-7-10-23-11-8-17/h2-8,10-11,16,19,29H,9,12-15H2,1H3,(H,25,30)/t19-,22+/m1/s1
InChIKeyRHVXUSSTJGOZBS-KNQAVFIVSA-N
MW406.49 g/mol
LogP1.03
Rot. Bonds6

About N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide

N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide (PubChem CID 171908154) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide
PubChem CID171908154
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide
SMILESCn1cnnc1CN1CC[C@](NC(=O)Cc2ccncc2)(c2ccccc2)[C@H](O)C1
InChIInChI=1S/C22H26N6O2/c1-27-16-24-26-20(27)15-28-12-9-22(19(29)14-28,18-5-3-2-4-6-18)25-21(30)13-17-7-10-23-11-8-17/h2-8,10-11,16,19,29H,9,12-15H2,1H3,(H,25,30)/t19-,22+/m1/s1
InChIKeyRHVXUSSTJGOZBS-KNQAVFIVSA-N
XLogP1.03
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide (CID 171908154) is N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide is Cn1cnnc1CN1CC[C@](NC(=O)Cc2ccncc2)(c2ccccc2)[C@H](O)C1.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide?
The InChIKey is RHVXUSSTJGOZBS-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-27-16-24-26-20(27)15-28-12-9-22(19(29)14-28,18-5-3-2-4-6-18)25-21(30)13-17-7-10-23-11-8-17/h2-8,10-11,16,19,29H,9,12-15H2,1H3,(H,25,30)/t19-,22+/m1/s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide?
N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide has a molecular weight of 406.49 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 171908154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).