1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C30H26F2N2O2S — CID 167535858

IUPAC1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4c(F)cccc4F)nc4cc(C(=O)CC)ccc43)C2)s1
InChIInChI=1S/C30H26F2N2O2S/c1-3-21-12-14-28(37-21)27(36)16-18-7-5-8-20(15-18)34-25-13-11-19(26(35)4-2)17-24(25)33-30(34)29-22(31)9-6-10-23(29)32/h1,6,9-14,17-18,20H,4-5,7-8,15-16H2,2H3/t18-,20+/m1/s1
InChIKeyDWOOTDUOXYWBIS-QUCCMNQESA-N
MW516.61 g/mol
LogP7.62
Rot. Bonds7

About 1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167535858) has the molecular formula C30H26F2N2O2S and a molecular weight of 516.61 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
PubChem CID167535858
Molecular FormulaC30H26F2N2O2S
Molecular Weight516.61 g/mol
Exact Mass516.17
IUPAC Name1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4c(F)cccc4F)nc4cc(C(=O)CC)ccc43)C2)s1
InChIInChI=1S/C30H26F2N2O2S/c1-3-21-12-14-28(37-21)27(36)16-18-7-5-8-20(15-18)34-25-13-11-19(26(35)4-2)17-24(25)33-30(34)29-22(31)9-6-10-23(29)32/h1,6,9-14,17-18,20H,4-5,7-8,15-16H2,2H3/t18-,20+/m1/s1
InChIKeyDWOOTDUOXYWBIS-QUCCMNQESA-N
XLogP7.62
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methanone, [5-(1-methyl-1H-benzimidazol-2-yl)-2-thienyl]phenyl-
CID 874018
1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10114123
N-cyclohexyl-N-methyl-1-(3-(methylamino)-3-oxopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10151831
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646
1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10288395
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10310783
N-(thiophen-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 25192510
2-(benzo[b]thiophen-2-yl)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432963
6-Fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxamide
CID 141466124
3-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-3H-benzo[d]imidazole-5-carboxamide
CID 44432432
3-acetamido-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]benzamide
CID 44523583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167535858) is 1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4c(F)cccc4F)nc4cc(C(=O)CC)ccc43)C2)s1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The InChIKey is DWOOTDUOXYWBIS-QUCCMNQESA-N. The full InChI is InChI=1S/C30H26F2N2O2S/c1-3-21-12-14-28(37-21)27(36)16-18-7-5-8-20(15-18)34-25-13-11-19(26(35)4-2)17-24(25)33-30(34)29-22(31)9-6-10-23(29)32/h1,6,9-14,17-18,20H,4-5,7-8,15-16H2,2H3/t18-,20+/m1/s1.
What are the key properties of 1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 516.61 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167535858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).