3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide

C46H46F5N9O6S2 — CID 91502124

IUPAC3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3cccc(-c4cccc(C(NC(=O)c5c(F)cccc5F)C5CCN(S(=O)(=O)c6cn(C)cn6)CC5)n4)c3C(F)(F)F)c3ccccc3)CC2)c1
InChIInChI=1S/C46H46F5N9O6S2/c1-57-25-38(52-27-57)67(63,64)59-21-17-30(18-22-59)42(29-9-4-3-5-10-29)55-44(61)33-12-6-11-32(41(33)46(49,50)51)36-15-8-16-37(54-36)43(56-45(62)40-34(47)13-7-14-35(40)48)31-19-23-60(24-20-31)68(65,66)39-26-58(2)28-53-39/h3-16,25-28,30-31,42-43H,17-24H2,1-2H3,(H,55,61)(H,56,62)
InChIKeyXXXRBKZVUPSGPU-UHFFFAOYSA-N
MW980.05 g/mol
LogP6.66
Rot. Bonds13

About 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide

3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide (PubChem CID 91502124) has the molecular formula C46H46F5N9O6S2 and a molecular weight of 980.05 g/mol. Its IUPAC name is 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide
PubChem CID91502124
Molecular FormulaC46H46F5N9O6S2
Molecular Weight980.05 g/mol
Exact Mass979.29
IUPAC Name3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3cccc(-c4cccc(C(NC(=O)c5c(F)cccc5F)C5CCN(S(=O)(=O)c6cn(C)cn6)CC5)n4)c3C(F)(F)F)c3ccccc3)CC2)c1
InChIInChI=1S/C46H46F5N9O6S2/c1-57-25-38(52-27-57)67(63,64)59-21-17-30(18-22-59)42(29-9-4-3-5-10-29)55-44(61)33-12-6-11-32(41(33)46(49,50)51)36-15-8-16-37(54-36)43(56-45(62)40-34(47)13-7-14-35(40)48)31-19-23-60(24-20-31)68(65,66)39-26-58(2)28-53-39/h3-16,25-28,30-31,42-43H,17-24H2,1-2H3,(H,55,61)(H,56,62)
InChIKeyXXXRBKZVUPSGPU-UHFFFAOYSA-N
XLogP6.66
TPSA181.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.05
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[[(1S,5R)-3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide
CID 76325108
N-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6lambda6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 76287659
US9656955, Example 635
CID 90405795
N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6lambda6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 122674583
N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide
CID 46832061
N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide
CID 46935751
2,4-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide
CID 46938155
1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132708
2,6-difluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide
CID 59529791
N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]-2-(trifluoromethyl)benzamide
CID 59529792
2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-pyridin-2-ylmethyl]benzamide
CID 59529794
2,4-difluoro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
CID 70218666

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide (CID 91502124) is 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide is Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3cccc(-c4cccc(C(NC(=O)c5c(F)cccc5F)C5CCN(S(=O)(=O)c6cn(C)cn6)CC5)n4)c3C(F)(F)F)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is XXXRBKZVUPSGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F5N9O6S2/c1-57-25-38(52-27-57)67(63,64)59-21-17-30(18-22-59)42(29-9-4-3-5-10-29)55-44(61)33-12-6-11-32(41(33)46(49,50)51)36-15-8-16-37(54-36)43(56-45(62)40-34(47)13-7-14-35(40)48)31-19-23-60(24-20-31)68(65,66)39-26-58(2)28-53-39/h3-16,25-28,30-31,42-43H,17-24H2,1-2H3,(H,55,61)(H,56,62).
What are the key properties of 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide?
3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 980.05 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2,6-difluorobenzoyl)amino]-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-pyridinyl]-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 91502124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).