2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide

C33H43F5N4O3Si — CID 172509330

IUPAC2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide
SMILESC[C@@H](NC(=O)CCC(F)(F)F)c1ccc2c(c1)nc([C@H](c1ccccc1C(N)=O)C1CCC(F)(F)CC1)n2COCC[Si](C)(C)C
InChIInChI=1S/C33H43F5N4O3Si/c1-21(40-28(43)13-16-33(36,37)38)23-9-10-27-26(19-23)41-31(42(27)20-45-17-18-46(2,3)4)29(22-11-14-32(34,35)15-12-22)24-7-5-6-8-25(24)30(39)44/h5-10,19,21-22,29H,11-18,20H2,1-4H3,(H2,39,44)(H,40,43)/t21-,29+/m1/s1
InChIKeyLVWKQXTXXSTYQF-PBBNMVCDSA-N
MW666.81 g/mol
LogP7.92
Rot. Bonds13

About 2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide

2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide (PubChem CID 172509330) has the molecular formula C33H43F5N4O3Si and a molecular weight of 666.81 g/mol. Its IUPAC name is 2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide
PubChem CID172509330
Molecular FormulaC33H43F5N4O3Si
Molecular Weight666.81 g/mol
Exact Mass666.30
IUPAC Name2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide
SMILESC[C@@H](NC(=O)CCC(F)(F)F)c1ccc2c(c1)nc([C@H](c1ccccc1C(N)=O)C1CCC(F)(F)CC1)n2COCC[Si](C)(C)C
InChIInChI=1S/C33H43F5N4O3Si/c1-21(40-28(43)13-16-33(36,37)38)23-9-10-27-26(19-23)41-31(42(27)20-45-17-18-46(2,3)4)29(22-11-14-32(34,35)15-12-22)24-7-5-6-8-25(24)30(39)44/h5-10,19,21-22,29H,11-18,20H2,1-4H3,(H2,39,44)(H,40,43)/t21-,29+/m1/s1
InChIKeyLVWKQXTXXSTYQF-PBBNMVCDSA-N
XLogP7.92
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-N-[1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]butanamide
CID 175873640
2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide
CID 172509123
N-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-2-cyclopropyloxyethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777822
3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
CID 172509377
5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
CID 172509156
1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide
CID 172509375
(3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide
CID 172509393
5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
CID 172509341
2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 172509404
N-[(1R)-1-[2-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777718
5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide
CID 172509370
(R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778829

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide (CID 172509330) is 2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide is C[C@@H](NC(=O)CCC(F)(F)F)c1ccc2c(c1)nc([C@H](c1ccccc1C(N)=O)C1CCC(F)(F)CC1)n2COCC[Si](C)(C)C.
What is the InChIKey of 2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide?
The InChIKey is LVWKQXTXXSTYQF-PBBNMVCDSA-N. The full InChI is InChI=1S/C33H43F5N4O3Si/c1-21(40-28(43)13-16-33(36,37)38)23-9-10-27-26(19-23)41-31(42(27)20-45-17-18-46(2,3)4)29(22-11-14-32(34,35)15-12-22)24-7-5-6-8-25(24)30(39)44/h5-10,19,21-22,29H,11-18,20H2,1-4H3,(H2,39,44)(H,40,43)/t21-,29+/m1/s1.
What are the key properties of 2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide?
2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide has a molecular weight of 666.81 g/mol, XLogP of 7.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4,4-difluorocyclohexyl)-[5-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 172509330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).