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

C31H50F2N4O5S2 — CID 59780695

IUPACN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide
SMILESCCN(C(=O)CCC1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H50F2N4O5S2/c1-4-37(31(38)6-5-24-7-17-35(18-8-24)43(2,39)40)29-11-14-34(15-12-29)16-13-30(26-21-27(32)23-28(33)22-26)25-9-19-36(20-10-25)44(3,41)42/h21-25,29-30H,4-20H2,1-3H3/t30-/m1/s1
InChIKeyOIFCFIJIBSMCPH-SSEXGKCCSA-N
MW660.89 g/mol
LogP3.87
Rot. Bonds12

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

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide (PubChem CID 59780695) has the molecular formula C31H50F2N4O5S2 and a molecular weight of 660.89 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide
PubChem CID59780695
Molecular FormulaC31H50F2N4O5S2
Molecular Weight660.89 g/mol
Exact Mass660.32
IUPAC NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide
SMILESCCN(C(=O)CCC1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H50F2N4O5S2/c1-4-37(31(38)6-5-24-7-17-35(18-8-24)43(2,39)40)29-11-14-34(15-12-29)16-13-30(26-21-27(32)23-28(33)22-26)25-9-19-36(20-10-25)44(3,41)42/h21-25,29-30H,4-20H2,1-3H3/t30-/m1/s1
InChIKeyOIFCFIJIBSMCPH-SSEXGKCCSA-N
XLogP3.87
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.89
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-3-(1-methylsulfonylpiperidin-4-yl)propanamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide (CID 59780695) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide.
What is the SMILES notation for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide is CCN(C(=O)CCC1CCN(S(C)(=O)=O)CC1)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-3-(1-methylsulfonylpiperidin-4-yl)propanamide?
The InChIKey is OIFCFIJIBSMCPH-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H50F2N4O5S2/c1-4-37(31(38)6-5-24-7-17-35(18-8-24)43(2,39)40)29-11-14-34(15-12-29)16-13-30(26-21-27(32)23-28(33)22-26)25-9-19-36(20-10-25)44(3,41)42/h21-25,29-30H,4-20H2,1-3H3/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-3-(1-methylsulfonylpiperidin-4-yl)propanamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide has a molecular weight of 660.89 g/mol, XLogP of 3.87, 12 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-3-(1-methylsulfonylpiperidin-4-yl)propanamide is sourced from PubChem (CID 59780695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).