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

C30H45F2N5O5S2 — CID 11693157

IUPAC1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazol-2-one
SMILESCS(=O)(=O)N1CCC(Cn2ccn(C3CCN(CC[C@@H](c4cc(F)cc(F)c4)C4CCN(S(C)(=O)=O)CC4)CC3)c2=O)CC1
InChIInChI=1S/C30H45F2N5O5S2/c1-43(39,40)35-13-3-23(4-14-35)22-34-17-18-37(30(34)38)28-7-10-33(11-8-28)12-9-29(25-19-26(31)21-27(32)20-25)24-5-15-36(16-6-24)44(2,41)42/h17-21,23-24,28-29H,3-16,22H2,1-2H3/t29-/m1/s1
InChIKeyZWGROWGKMHZIGA-GDLZYMKVSA-N
MW657.85 g/mol
LogP3.08
Rot. Bonds10

About 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

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 (PubChem CID 11693157) has the molecular formula C30H45F2N5O5S2 and a molecular weight of 657.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazol-2-one
PubChem CID11693157
Molecular FormulaC30H45F2N5O5S2
Molecular Weight657.85 g/mol
Exact Mass657.28
IUPAC Name1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]imidazol-2-one
SMILESCS(=O)(=O)N1CCC(Cn2ccn(C3CCN(CC[C@@H](c4cc(F)cc(F)c4)C4CCN(S(C)(=O)=O)CC4)CC3)c2=O)CC1
InChIInChI=1S/C30H45F2N5O5S2/c1-43(39,40)35-13-3-23(4-14-35)22-34-17-18-37(30(34)38)28-7-10-33(11-8-28)12-9-29(25-19-26(31)21-27(32)20-25)24-5-15-36(16-6-24)44(2,41)42/h17-21,23-24,28-29H,3-16,22H2,1-2H3/t29-/m1/s1
InChIKeyZWGROWGKMHZIGA-GDLZYMKVSA-N
XLogP3.08
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.85
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CCC(Cn2ccn(C3CCN(CC[C@@H](c4cc(F)cc(F)c4)C4CCN(S(C)(=O)=O)CC4)CC3)c2=O)CC1.
What is the InChIKey of 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?
The InChIKey is ZWGROWGKMHZIGA-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H45F2N5O5S2/c1-43(39,40)35-13-3-23(4-14-35)22-34-17-18-37(30(34)38)28-7-10-33(11-8-28)12-9-29(25-19-26(31)21-27(32)20-25)24-5-15-36(16-6-24)44(2,41)42/h17-21,23-24,28-29H,3-16,22H2,1-2H3/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 657.85 g/mol, XLogP of 3.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11693157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).