N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide

C36H47FN4O3S — CID 3011737

IUPACN-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2cccc(F)c2)C2CCN(Cc3cccnc3)CC2)CC1
InChIInChI=1S/C36H47FN4O3S/c1-3-41(36(42)24-28-9-11-34(12-10-28)45(2,43)44)33-15-21-39(22-16-33)23-17-35(31-7-4-8-32(37)25-31)30-13-19-40(20-14-30)27-29-6-5-18-38-26-29/h4-12,18,25-26,30,33,35H,3,13-17,19-24,27H2,1-2H3
InChIKeyVPRDWMANGWTNDR-UHFFFAOYSA-N
MW634.86 g/mol
LogP5.57
Rot. Bonds12

About N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide

N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 3011737) has the molecular formula C36H47FN4O3S and a molecular weight of 634.86 g/mol. Its IUPAC name is N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID3011737
Molecular FormulaC36H47FN4O3S
Molecular Weight634.86 g/mol
Exact Mass634.34
IUPAC NameN-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2cccc(F)c2)C2CCN(Cc3cccnc3)CC2)CC1
InChIInChI=1S/C36H47FN4O3S/c1-3-41(36(42)24-28-9-11-34(12-10-28)45(2,43)44)33-15-21-39(22-16-33)23-17-35(31-7-4-8-32(37)25-31)30-13-19-40(20-14-30)27-29-6-5-18-38-26-29/h4-12,18,25-26,30,33,35H,3,13-17,19-24,27H2,1-2H3
InChIKeyVPRDWMANGWTNDR-UHFFFAOYSA-N
XLogP5.57
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 3011737) is N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2cccc(F)c2)C2CCN(Cc3cccnc3)CC2)CC1.
What is the InChIKey of N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is VPRDWMANGWTNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FN4O3S/c1-3-41(36(42)24-28-9-11-34(12-10-28)45(2,43)44)33-15-21-39(22-16-33)23-17-35(31-7-4-8-32(37)25-31)30-13-19-40(20-14-30)27-29-6-5-18-38-26-29/h4-12,18,25-26,30,33,35H,3,13-17,19-24,27H2,1-2H3.
What are the key properties of N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 634.86 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 3011737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).