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

C29H46F2N4O3S — CID 59780704

IUPACN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-piperidin-4-ylacetamide
SMILESCCN(C(=O)CC1CCNCC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C29H46F2N4O3S/c1-3-35(29(36)18-22-4-11-32-12-5-22)27-8-13-33(14-9-27)15-10-28(24-19-25(30)21-26(31)20-24)23-6-16-34(17-7-23)39(2,37)38/h19-23,27-28,32H,3-18H2,1-2H3/t28-/m1/s1
InChIKeyGWNPQYCPGIMAEE-MUUNZHRXSA-N
MW568.78 g/mol
LogP3.81
Rot. Bonds10

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

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-piperidin-4-ylacetamide (PubChem CID 59780704) has the molecular formula C29H46F2N4O3S and a molecular weight of 568.78 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-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-piperidin-4-ylacetamide
PubChem CID59780704
Molecular FormulaC29H46F2N4O3S
Molecular Weight568.78 g/mol
Exact Mass568.33
IUPAC NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-piperidin-4-ylacetamide
SMILESCCN(C(=O)CC1CCNCC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C29H46F2N4O3S/c1-3-35(29(36)18-22-4-11-32-12-5-22)27-8-13-33(14-9-27)15-10-28(24-19-25(30)21-26(31)20-24)23-6-16-34(17-7-23)39(2,37)38/h19-23,27-28,32H,3-18H2,1-2H3/t28-/m1/s1
InChIKeyGWNPQYCPGIMAEE-MUUNZHRXSA-N
XLogP3.81
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.78
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3240019
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(ethylsulfonyl)piperidine-3-carboxamide
CID 3237491
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-(ethylsulfonyl)piperidine-4-carboxamide
CID 3238349
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3241319
N-[3-(4-Benzylpiperidin-1-YL)propyl]-1-(propane-1-sulfonyl)piperidine-4-carboxamide
CID 9550685
1'-(ethylsulfonyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide
CID 70766209
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-prop-2-enylacetamide
CID 11556528
(3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide
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1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-piperidin-4-ylpiperidine
CID 57935966
1-(1-{(3R)-3-(3,5-difluorophenyl)-3-[1-(methylsulfonyl)piperidin-4-yl]propyl}piperidin-4-yl)-3-(piperidin-4-ylmethyl)-1,3-dihydro-2H-imidazol-2-one
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N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide
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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-2-piperidin-4-ylacetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-piperidin-4-ylacetamide (CID 59780704) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-piperidin-4-ylacetamide.
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-piperidin-4-ylacetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-piperidin-4-ylacetamide is CCN(C(=O)CC1CCNCC1)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-piperidin-4-ylacetamide?
The InChIKey is GWNPQYCPGIMAEE-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H46F2N4O3S/c1-3-35(29(36)18-22-4-11-32-12-5-22)27-8-13-33(14-9-27)15-10-28(24-19-25(30)21-26(31)20-24)23-6-16-34(17-7-23)39(2,37)38/h19-23,27-28,32H,3-18H2,1-2H3/t28-/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-piperidin-4-ylacetamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-piperidin-4-ylacetamide has a molecular weight of 568.78 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-piperidin-4-ylacetamide is sourced from PubChem (CID 59780704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).