N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide

C32H43FN6O3S — CID 69022218

IUPACN-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide
SMILESCC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@]1(F)CCNC1)C(=O)N1CCNCC1S(C)(=O)=O
InChIInChI=1S/C32H43FN6O3S/c1-31(2,3)28(29-36-26(25-13-9-6-10-14-25)21-37(29)20-24-11-7-5-8-12-24)39(23-32(33)15-16-35-22-32)30(40)38-18-17-34-19-27(38)43(4,41)42/h5-14,21,27-28,34-35H,15-20,22-23H2,1-4H3/t27?,28-,32-/m0/s1
InChIKeyJLLTWDKVDWCADR-HXXDBUBKSA-N
MW610.80 g/mol
LogP4.09
Rot. Bonds8

About N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide

N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide (PubChem CID 69022218) has the molecular formula C32H43FN6O3S and a molecular weight of 610.80 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide
PubChem CID69022218
Molecular FormulaC32H43FN6O3S
Molecular Weight610.80 g/mol
Exact Mass610.31
IUPAC NameN-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide
SMILESCC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@]1(F)CCNC1)C(=O)N1CCNCC1S(C)(=O)=O
InChIInChI=1S/C32H43FN6O3S/c1-31(2,3)28(29-36-26(25-13-9-6-10-14-25)21-37(29)20-24-11-7-5-8-12-24)39(23-32(33)15-16-35-22-32)30(40)38-18-17-34-19-27(38)43(4,41)42/h5-14,21,27-28,34-35H,15-20,22-23H2,1-4H3/t27?,28-,32-/m0/s1
InChIKeyJLLTWDKVDWCADR-HXXDBUBKSA-N
XLogP4.09
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.80
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide (CID 69022218) is N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide is CC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@]1(F)CCNC1)C(=O)N1CCNCC1S(C)(=O)=O.
What is the InChIKey of N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide?
The InChIKey is JLLTWDKVDWCADR-HXXDBUBKSA-N. The full InChI is InChI=1S/C32H43FN6O3S/c1-31(2,3)28(29-36-26(25-13-9-6-10-14-25)21-37(29)20-24-11-7-5-8-12-24)39(23-32(33)15-16-35-22-32)30(40)38-18-17-34-19-27(38)43(4,41)42/h5-14,21,27-28,34-35H,15-20,22-23H2,1-4H3/t27?,28-,32-/m0/s1.
What are the key properties of N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide?
N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide has a molecular weight of 610.80 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-N-[[(3S)-3-fluoropyrrolidin-3-yl]methyl]-2-methylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 69022218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).