2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide

C33H42F3N5O2 — CID 147551826

IUPAC2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESCC1CCC(NC(=O)c2cc3[nH]c(Cc4c(F)ccc(CNC(=O)C(C)(C)C)c4F)nc3cc2N2CCC(F)CC2)CC1
InChIInChI=1S/C33H42F3N5O2/c1-19-5-8-22(9-6-19)38-31(42)24-15-26-27(17-28(24)41-13-11-21(34)12-14-41)40-29(39-26)16-23-25(35)10-7-20(30(23)36)18-37-32(43)33(2,3)4/h7,10,15,17,19,21-22H,5-6,8-9,11-14,16,18H2,1-4H3,(H,37,43)(H,38,42)(H,39,40)
InChIKeyFQXNBCQHSGZTAO-UHFFFAOYSA-N
MW597.73 g/mol
LogP6.34
Rot. Bonds7

About 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide

2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide (PubChem CID 147551826) has the molecular formula C33H42F3N5O2 and a molecular weight of 597.73 g/mol. Its IUPAC name is 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
PubChem CID147551826
Molecular FormulaC33H42F3N5O2
Molecular Weight597.73 g/mol
Exact Mass597.33
IUPAC Name2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESCC1CCC(NC(=O)c2cc3[nH]c(Cc4c(F)ccc(CNC(=O)C(C)(C)C)c4F)nc3cc2N2CCC(F)CC2)CC1
InChIInChI=1S/C33H42F3N5O2/c1-19-5-8-22(9-6-19)38-31(42)24-15-26-27(17-28(24)41-13-11-21(34)12-14-41)40-29(39-26)16-23-25(35)10-7-20(30(23)36)18-37-32(43)33(2,3)4/h7,10,15,17,19,21-22H,5-6,8-9,11-14,16,18H2,1-4H3,(H,37,43)(H,38,42)(H,39,40)
InChIKeyFQXNBCQHSGZTAO-UHFFFAOYSA-N
XLogP6.34
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide (CID 147551826) is 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide is CC1CCC(NC(=O)c2cc3[nH]c(Cc4c(F)ccc(CNC(=O)C(C)(C)C)c4F)nc3cc2N2CCC(F)CC2)CC1.
What is the InChIKey of 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is FQXNBCQHSGZTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N5O2/c1-19-5-8-22(9-6-19)38-31(42)24-15-26-27(17-28(24)41-13-11-21(34)12-14-41)40-29(39-26)16-23-25(35)10-7-20(30(23)36)18-37-32(43)33(2,3)4/h7,10,15,17,19,21-22H,5-6,8-9,11-14,16,18H2,1-4H3,(H,37,43)(H,38,42)(H,39,40).
What are the key properties of 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 597.73 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 147551826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).