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

C30H45F5N4O5S2 — CID 59780696

IUPACN-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCCN(C(=O)CC1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C30H45F5N4O5S2/c1-3-39(29(40)18-22-4-14-37(15-5-22)45(2,41)42)27-8-11-36(12-9-27)13-10-28(24-19-25(31)21-26(32)20-24)23-6-16-38(17-7-23)46(43,44)30(33,34)35/h19-23,27-28H,3-18H2,1-2H3/t28-/m1/s1
InChIKeyLPIBNZDLGLZTLR-MUUNZHRXSA-N
MW700.84 g/mol
LogP4.37
Rot. Bonds11

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

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide (PubChem CID 59780696) has the molecular formula C30H45F5N4O5S2 and a molecular weight of 700.84 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide
PubChem CID59780696
Molecular FormulaC30H45F5N4O5S2
Molecular Weight700.84 g/mol
Exact Mass700.28
IUPAC NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCCN(C(=O)CC1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C30H45F5N4O5S2/c1-3-39(29(40)18-22-4-14-37(15-5-22)45(2,41)42)27-8-11-36(12-9-27)13-10-28(24-19-25(31)21-26(32)20-24)23-6-16-38(17-7-23)46(43,44)30(33,34)35/h19-23,27-28H,3-18H2,1-2H3/t28-/m1/s1
InChIKeyLPIBNZDLGLZTLR-MUUNZHRXSA-N
XLogP4.37
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-Methylsulfonylpiperidin-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 134003501
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
1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazolidin-2-one
CID 11592702
tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 11607154
1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazol-2-one
CID 11693157
N-[2-cyclohexyl-2-[4-[(1R,2R)-2-(2,4-difluorophenyl)-4-(4,4-difluoropiperidin-1-yl)cyclopentanecarbonyl]piperazin-1-yl]ethyl]-N-propan-2-ylmethanesulfonamide
CID 16116820
N-[2-cyclohexyl-2-[4-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-difluoropiperidin-1-yl)cyclopentanecarbonyl]piperazin-1-yl]ethyl]-N-propan-2-ylmethanesulfonamide
CID 16116821
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide
CID 59780682
tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate
CID 59780690
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 59780692
tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 59780693
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide (CID 59780696) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide is CCN(C(=O)CC1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The InChIKey is LPIBNZDLGLZTLR-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H45F5N4O5S2/c1-3-39(29(40)18-22-4-14-37(15-5-22)45(2,41)42)27-8-11-36(12-9-27)13-10-28(24-19-25(31)21-26(32)20-24)23-6-16-38(17-7-23)46(43,44)30(33,34)35/h19-23,27-28H,3-18H2,1-2H3/t28-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide has a molecular weight of 700.84 g/mol, XLogP of 4.37, 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-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide is sourced from PubChem (CID 59780696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).