1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one

C28H27F2N3O2S — CID 167563449

IUPAC1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1C[C@@H](CC(=O)c2ccc(C)s2)CC(F)(F)C1
InChIInChI=1S/C28H27F2N3O2S/c1-3-24(34)19-8-9-23-22(14-19)32-27(21-6-4-5-11-31-21)33(23)20-12-18(15-28(29,30)16-20)13-25(35)26-10-7-17(2)36-26/h4-11,14,18,20H,3,12-13,15-16H2,1-2H3/t18-,20-/m0/s1
InChIKeyYKDKKSNJHXAWEW-ICSRJNTNSA-N
MW507.61 g/mol
LogP7.31
Rot. Bonds7

About 1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one

1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one (PubChem CID 167563449) has the molecular formula C28H27F2N3O2S and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
PubChem CID167563449
Molecular FormulaC28H27F2N3O2S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1C[C@@H](CC(=O)c2ccc(C)s2)CC(F)(F)C1
InChIInChI=1S/C28H27F2N3O2S/c1-3-24(34)19-8-9-23-22(14-19)32-27(21-6-4-5-11-31-21)33(23)20-12-18(15-28(29,30)16-20)13-25(35)26-10-7-17(2)36-26/h4-11,14,18,20H,3,12-13,15-16H2,1-2H3/t18-,20-/m0/s1
InChIKeyYKDKKSNJHXAWEW-ICSRJNTNSA-N
XLogP7.31
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-1-[5-({3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}carbonyl)thiophen-2-yl]ethan-1-one
CID 25023802
Aminoimidazo[1,2-a]pyridine deriv. 39
CID 5330636
Bcat-IN-1
CID 118988431
Methanone, [5-(1-methyl-1H-benzimidazol-2-yl)-2-thienyl]phenyl-
CID 874018
2-(benzo[b]thiophen-2-yl)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432963
1-[5-[3-[3-(Butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 24892697
3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide
CID 44523592
N-[(1-methylimidazol-2-yl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
CID 44523892
N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
CID 44524106
6-acetamido-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]pyridine-3-carboxamide
CID 44530605
6-acetamido-N-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]pyridine-3-carboxamide
CID 44530613
N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]pyridine-3-carboxamide
CID 44530713

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one (CID 167563449) is 1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one is CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1C[C@@H](CC(=O)c2ccc(C)s2)CC(F)(F)C1.
What is the InChIKey of 1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?
The InChIKey is YKDKKSNJHXAWEW-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H27F2N3O2S/c1-3-24(34)19-8-9-23-22(14-19)32-27(21-6-4-5-11-31-21)33(23)20-12-18(15-28(29,30)16-20)13-25(35)26-10-7-17(2)36-26/h4-11,14,18,20H,3,12-13,15-16H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?
1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one has a molecular weight of 507.61 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167563449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).