5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole

C32H43FN4O2S — CID 166980676

IUPAC5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCCC1CC(N2CCC(c3ccc4c(nc(-c5ccc(S(C)(=O)=O)cc5)n4C)c3F)CC2)CC(C)N1CC1CC1
InChIInChI=1S/C32H43FN4O2S/c1-5-25-19-26(18-21(2)37(25)20-22-6-7-22)36-16-14-23(15-17-36)28-12-13-29-31(30(28)33)34-32(35(29)3)24-8-10-27(11-9-24)40(4,38)39/h8-13,21-23,25-26H,5-7,14-20H2,1-4H3
InChIKeyXDMWBTMRRHZIJW-UHFFFAOYSA-N
MW566.79 g/mol
LogP6.00
Rot. Bonds7

About 5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole

5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole (PubChem CID 166980676) has the molecular formula C32H43FN4O2S and a molecular weight of 566.79 g/mol. Its IUPAC name is 5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole.

Molecular Properties

Compound Name5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
PubChem CID166980676
Molecular FormulaC32H43FN4O2S
Molecular Weight566.79 g/mol
Exact Mass566.31
IUPAC Name5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCCC1CC(N2CCC(c3ccc4c(nc(-c5ccc(S(C)(=O)=O)cc5)n4C)c3F)CC2)CC(C)N1CC1CC1
InChIInChI=1S/C32H43FN4O2S/c1-5-25-19-26(18-21(2)37(25)20-22-6-7-22)36-16-14-23(15-17-36)28-12-13-29-31(30(28)33)34-32(35(29)3)24-8-10-27(11-9-24)40(4,38)39/h8-13,21-23,25-26H,5-7,14-20H2,1-4H3
InChIKeyXDMWBTMRRHZIJW-UHFFFAOYSA-N
XLogP6.00
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The IUPAC name of 5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole (CID 166980676) is 5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole.
What is the SMILES notation for 5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The canonical SMILES for 5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole is CCC1CC(N2CCC(c3ccc4c(nc(-c5ccc(S(C)(=O)=O)cc5)n4C)c3F)CC2)CC(C)N1CC1CC1.
What is the InChIKey of 5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
The InChIKey is XDMWBTMRRHZIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN4O2S/c1-5-25-19-26(18-21(2)37(25)20-22-6-7-22)36-16-14-23(15-17-36)28-12-13-29-31(30(28)33)34-32(35(29)3)24-8-10-27(11-9-24)40(4,38)39/h8-13,21-23,25-26H,5-7,14-20H2,1-4H3.
What are the key properties of 5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole?
5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole has a molecular weight of 566.79 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(cyclopropylmethyl)-2-ethyl-6-methylpiperidin-4-yl]piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)benzimidazole is sourced from PubChem (CID 166980676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).