1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole

C29H37F2N3O3S — CID 11671145

IUPAC1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole
SMILESCC1CC([C@@H](CCN2CCC(n3cnc4cc(S(C)(=O)=O)ccc43)CC2)c2cc(F)cc(F)c2)C(C)CO1
InChIInChI=1S/C29H37F2N3O3S/c1-19-17-37-20(2)12-27(19)26(21-13-22(30)15-23(31)14-21)8-11-33-9-6-24(7-10-33)34-18-32-28-16-25(38(3,35)36)4-5-29(28)34/h4-5,13-16,18-20,24,26-27H,6-12,17H2,1-3H3/t19?,20?,26-,27?/m0/s1
InChIKeyCSCBOKNTIAQIHW-WINNMGCASA-N
MW545.70 g/mol
LogP5.59
Rot. Bonds7

About 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole

1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole (PubChem CID 11671145) has the molecular formula C29H37F2N3O3S and a molecular weight of 545.70 g/mol. Its IUPAC name is 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole
PubChem CID11671145
Molecular FormulaC29H37F2N3O3S
Molecular Weight545.70 g/mol
Exact Mass545.25
IUPAC Name1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole
SMILESCC1CC([C@@H](CCN2CCC(n3cnc4cc(S(C)(=O)=O)ccc43)CC2)c2cc(F)cc(F)c2)C(C)CO1
InChIInChI=1S/C29H37F2N3O3S/c1-19-17-37-20(2)12-27(19)26(21-13-22(30)15-23(31)14-21)8-11-33-9-6-24(7-10-33)34-18-32-28-16-25(38(3,35)36)4-5-29(28)34/h4-5,13-16,18-20,24,26-27H,6-12,17H2,1-3H3/t19?,20?,26-,27?/m0/s1
InChIKeyCSCBOKNTIAQIHW-WINNMGCASA-N
XLogP5.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole
CID 11656867
3-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]imidazo[4,5-c]pyridine
CID 11713313
4-[(1R)-1-(3,5-difluorophenyl)-3-(4-imidazol-1-ylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine
CID 141129085
5-fluoro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 1462299
1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine
CID 143249595
1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
CID 11548794
1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 110222967
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(3-methylsulfonylphenyl)acetamide
CID 59007716
1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 10054900
1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 23641500
2-[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 1469402
8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
CID 11627790

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole?
The IUPAC name of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole (CID 11671145) is 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole.
What is the SMILES notation for 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole?
The canonical SMILES for 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole is CC1CC([C@@H](CCN2CCC(n3cnc4cc(S(C)(=O)=O)ccc43)CC2)c2cc(F)cc(F)c2)C(C)CO1.
What is the InChIKey of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole?
The InChIKey is CSCBOKNTIAQIHW-WINNMGCASA-N. The full InChI is InChI=1S/C29H37F2N3O3S/c1-19-17-37-20(2)12-27(19)26(21-13-22(30)15-23(31)14-21)8-11-33-9-6-24(7-10-33)34-18-32-28-16-25(38(3,35)36)4-5-29(28)34/h4-5,13-16,18-20,24,26-27H,6-12,17H2,1-3H3/t19?,20?,26-,27?/m0/s1.
What are the key properties of 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole?
1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole has a molecular weight of 545.70 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-3-(3,5-difluorophenyl)-3-(2,5-dimethyloxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole is sourced from PubChem (CID 11671145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).