N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide

C31H43F2N3O5S2 — CID 59007716

IUPACN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1cccc(S(C)(=O)=O)c1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-6-5-7-29(18-23)42(2,38)39)28-10-13-34(14-11-28)15-12-30(25-20-26(32)22-27(33)21-25)24-8-16-35(17-9-24)43(3,40)41/h5-7,18,20-22,24,28,30H,4,8-17,19H2,1-3H3/t30-/m1/s1
InChIKeyAGQALDBQELLGTA-SSEXGKCCSA-N
MW639.83 g/mol
LogP4.07
Rot. Bonds11

About N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide (PubChem CID 59007716) has the molecular formula C31H43F2N3O5S2 and a molecular weight of 639.83 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide
PubChem CID59007716
Molecular FormulaC31H43F2N3O5S2
Molecular Weight639.83 g/mol
Exact Mass639.26
IUPAC NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1cccc(S(C)(=O)=O)c1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-6-5-7-29(18-23)42(2,38)39)28-10-13-34(14-11-28)15-12-30(25-20-26(32)22-27(33)21-25)24-8-16-35(17-9-24)43(3,40)41/h5-7,18,20-22,24,28,30H,4,8-17,19H2,1-3H3/t30-/m1/s1
InChIKeyAGQALDBQELLGTA-SSEXGKCCSA-N
XLogP4.07
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.83
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide (CID 59007716) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1cccc(S(C)(=O)=O)c1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide?
The InChIKey is AGQALDBQELLGTA-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-6-5-7-29(18-23)42(2,38)39)28-10-13-34(14-11-28)15-12-30(25-20-26(32)22-27(33)21-25)24-8-16-35(17-9-24)43(3,40)41/h5-7,18,20-22,24,28,30H,4,8-17,19H2,1-3H3/t30-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide has a molecular weight of 639.83 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 59007716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).