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

C26H28ClFN4O2S — CID 22257941

IUPACN-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)NCC3CCCN(Cc4ccc(Cl)c(F)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)15-18-4-9-23(27)24(28)11-18/h4-9,11,13-14,19H,2-3,10,12,15-17H2,1H3,(H,29,33)
InChIKeyJVXYUYLVEJIPHM-UHFFFAOYSA-N
MW515.05 g/mol
LogP5.07
Rot. Bonds9

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

N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 22257941) has the molecular formula C26H28ClFN4O2S and a molecular weight of 515.05 g/mol. Its IUPAC name is N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID22257941
Molecular FormulaC26H28ClFN4O2S
Molecular Weight515.05 g/mol
Exact Mass514.16
IUPAC NameN-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)NCC3CCCN(Cc4ccc(Cl)c(F)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)15-18-4-9-23(27)24(28)11-18/h4-9,11,13-14,19H,2-3,10,12,15-17H2,1H3,(H,29,33)
InChIKeyJVXYUYLVEJIPHM-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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide (CID 22257941) is N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cnc(SCC(=O)NCC3CCCN(Cc4ccc(Cl)c(F)c4)C3)nc2)cc1.
What is the InChIKey of N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is JVXYUYLVEJIPHM-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)15-18-4-9-23(27)24(28)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-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
N-[[1-[(4-chloro-3-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-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 22257941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).