N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide

C30H40F2N2O2S — CID 143063865

IUPACN-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(SC)cc1)C1CCN(CCC(c2cc(F)cc(F)c2)C2CCOCC2)CC1
InChIInChI=1S/C30H40F2N2O2S/c1-3-34(30(35)18-22-4-6-28(37-2)7-5-22)27-8-13-33(14-9-27)15-10-29(23-11-16-36-17-12-23)24-19-25(31)21-26(32)20-24/h4-7,19-21,23,27,29H,3,8-18H2,1-2H3
InChIKeyIZBWWZGQXQUOQO-UHFFFAOYSA-N
MW530.73 g/mol
LogP6.14
Rot. Bonds10

About N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide

N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 143063865) has the molecular formula C30H40F2N2O2S and a molecular weight of 530.73 g/mol. Its IUPAC name is N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide
PubChem CID143063865
Molecular FormulaC30H40F2N2O2S
Molecular Weight530.73 g/mol
Exact Mass530.28
IUPAC NameN-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(SC)cc1)C1CCN(CCC(c2cc(F)cc(F)c2)C2CCOCC2)CC1
InChIInChI=1S/C30H40F2N2O2S/c1-3-34(30(35)18-22-4-6-28(37-2)7-5-22)27-8-13-33(14-9-27)15-10-29(23-11-16-36-17-12-23)24-19-25(31)21-26(32)20-24/h4-7,19-21,23,27,29H,3,8-18H2,1-2H3
InChIKeyIZBWWZGQXQUOQO-UHFFFAOYSA-N
XLogP6.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide (CID 143063865) is N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide is CCN(C(=O)Cc1ccc(SC)cc1)C1CCN(CCC(c2cc(F)cc(F)c2)C2CCOCC2)CC1.
What is the InChIKey of N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is IZBWWZGQXQUOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O2S/c1-3-34(30(35)18-22-4-6-28(37-2)7-5-22)27-8-13-33(14-9-27)15-10-29(23-11-16-36-17-12-23)24-19-25(31)21-26(32)20-24/h4-7,19-21,23,27,29H,3,8-18H2,1-2H3.
What are the key properties of N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide?
N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 530.73 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 143063865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).