N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide

C26H28ClFN4O2S — CID 22257906

IUPACN-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)NCC3CCCN(Cc4ccc(F)c(Cl)c4)C3)nc2)cc1
InChIInChI=1S/C26H28ClFN4O2S/c1-34-22-7-5-20(6-8-22)21-13-30-26(31-14-21)35-17-25(33)29-12-19-3-2-10-32(16-19)15-18-4-9-24(28)23(27)11-18/h4-9,11,13-14,19H,2-3,10,12,15-17H2,1H3,(H,29,33)
InChIKeyQAACSDMKRDITTL-UHFFFAOYSA-N
MW515.05 g/mol
LogP5.07
Rot. Bonds9

About N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide

N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 22257906) has the molecular formula C26H28ClFN4O2S and a molecular weight of 515.05 g/mol. Its IUPAC name is N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID22257906
Molecular FormulaC26H28ClFN4O2S
Molecular Weight515.05 g/mol
Exact Mass514.16
IUPAC NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)NCC3CCCN(Cc4ccc(F)c(Cl)c4)C3)nc2)cc1
InChIInChI=1S/C26H28ClFN4O2S/c1-34-22-7-5-20(6-8-22)21-13-30-26(31-14-21)35-17-25(33)29-12-19-3-2-10-32(16-19)15-18-4-9-24(28)23(27)11-18/h4-9,11,13-14,19H,2-3,10,12,15-17H2,1H3,(H,29,33)
InChIKeyQAACSDMKRDITTL-UHFFFAOYSA-N
XLogP5.07
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.05
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 22115368
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide
CID 142847667
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 23723823
N-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 23723951
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide
CID 22115323
2-hydroxy-N-[[(3R)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 95209152
N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 103038269
3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid
CID 81155931
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide
CID 67169609
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-amine
CID 24904788
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427580
2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide
CID 23590438

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide (CID 22257906) is N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cnc(SCC(=O)NCC3CCCN(Cc4ccc(F)c(Cl)c4)C3)nc2)cc1.
What is the InChIKey of N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is QAACSDMKRDITTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O2S/c1-34-22-7-5-20(6-8-22)21-13-30-26(31-14-21)35-17-25(33)29-12-19-3-2-10-32(16-19)15-18-4-9-24(28)23(27)11-18/h4-9,11,13-14,19H,2-3,10,12,15-17H2,1H3,(H,29,33).
What are the key properties of N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 515.05 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 22257906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).