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

C31H50F2N4O5S2 — CID 59780701

IUPACN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide
SMILESCCCN(C(=O)CC1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H50F2N4O5S2/c1-4-12-37(31(38)20-24-5-16-35(17-6-24)43(2,39)40)29-9-13-34(14-10-29)15-11-30(26-21-27(32)23-28(33)22-26)25-7-18-36(19-8-25)44(3,41)42/h21-25,29-30H,4-20H2,1-3H3/t30-/m1/s1
InChIKeyHKWPVDCXNHUFHX-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]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide (PubChem CID 59780701) 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]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide
PubChem CID59780701
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]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide
SMILESCCCN(C(=O)CC1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H50F2N4O5S2/c1-4-12-37(31(38)20-24-5-16-35(17-6-24)43(2,39)40)29-9-13-34(14-10-29)15-11-30(26-21-27(32)23-28(33)22-26)25-7-18-36(19-8-25)44(3,41)42/h21-25,29-30H,4-20H2,1-3H3/t30-/m1/s1
InChIKeyHKWPVDCXNHUFHX-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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Related Compounds

(1-Methylsulfonylpiperidin-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 134003501
[3-(4-Fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 16668549
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-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine
CID 11664089
tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate
CID 11692770
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-[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-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 59780689
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

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]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide (CID 59780701) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide.
What is the SMILES notation for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide is CCCN(C(=O)CC1CCN(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]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide?
The InChIKey is HKWPVDCXNHUFHX-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H50F2N4O5S2/c1-4-12-37(31(38)20-24-5-16-35(17-6-24)43(2,39)40)29-9-13-34(14-10-29)15-11-30(26-21-27(32)23-28(33)22-26)25-7-18-36(19-8-25)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]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide 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]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide is sourced from PubChem (CID 59780701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).