1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one

C29H29F2N3O2S — CID 167607851

IUPAC1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C(C)(F)F)s2)C1
InChIInChI=1S/C29H29F2N3O2S/c1-3-24(35)19-10-11-23-22(17-19)33-28(21-9-4-5-14-32-21)34(23)20-8-6-7-18(15-20)16-25(36)26-12-13-27(37-26)29(2,30)31/h4-5,9-14,17-18,20H,3,6-8,15-16H2,1-2H3/t18-,20+/m0/s1
InChIKeyXKDFPQVWMNIGKI-AZUAARDMSA-N
MW521.63 g/mol
LogP7.87
Rot. Bonds8

About 1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one

1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one (PubChem CID 167607851) has the molecular formula C29H29F2N3O2S and a molecular weight of 521.63 g/mol. Its IUPAC name is 1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
PubChem CID167607851
Molecular FormulaC29H29F2N3O2S
Molecular Weight521.63 g/mol
Exact Mass521.19
IUPAC Name1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C(C)(F)F)s2)C1
InChIInChI=1S/C29H29F2N3O2S/c1-3-24(35)19-10-11-23-22(17-19)33-28(21-9-4-5-14-32-21)34(23)20-8-6-7-18(15-20)16-25(36)26-12-13-27(37-26)29(2,30)31/h4-5,9-14,17-18,20H,3,6-8,15-16H2,1-2H3/t18-,20+/m0/s1
InChIKeyXKDFPQVWMNIGKI-AZUAARDMSA-N
XLogP7.87
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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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-
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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
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N-[(1-methylimidazol-2-yl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
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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-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one (CID 167607851) is 1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one is CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C(C)(F)F)s2)C1.
What is the InChIKey of 1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?
The InChIKey is XKDFPQVWMNIGKI-AZUAARDMSA-N. The full InChI is InChI=1S/C29H29F2N3O2S/c1-3-24(35)19-10-11-23-22(17-19)33-28(21-9-4-5-14-32-21)34(23)20-8-6-7-18(15-20)16-25(36)26-12-13-27(37-26)29(2,30)31/h4-5,9-14,17-18,20H,3,6-8,15-16H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of 1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?
1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one has a molecular weight of 521.63 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167607851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).