N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C28H28F4N6O3S — CID 130277873

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C28H28F4N6O3S/c1-2-42(40,41)22-6-3-18(4-7-22)14-33-25(39)20-5-8-24-23(13-20)36-26(28(30,31)32)38(24)17-19-9-11-37(12-10-19)27-34-15-21(29)16-35-27/h3-8,13,15-16,19H,2,9-12,14,17H2,1H3,(H,33,39)
InChIKeyROBKHMYMPMBRLK-UHFFFAOYSA-N
MW604.63 g/mol
LogP4.62
Rot. Bonds8

About N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277873) has the molecular formula C28H28F4N6O3S and a molecular weight of 604.63 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID130277873
Molecular FormulaC28H28F4N6O3S
Molecular Weight604.63 g/mol
Exact Mass604.19
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C28H28F4N6O3S/c1-2-42(40,41)22-6-3-18(4-7-22)14-33-25(39)20-5-8-24-23(13-20)36-26(28(30,31)32)38(24)17-19-9-11-37(12-10-19)27-34-15-21(29)16-35-27/h3-8,13,15-16,19H,2,9-12,14,17H2,1H3,(H,33,39)
InChIKeyROBKHMYMPMBRLK-UHFFFAOYSA-N
XLogP4.62
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277873) is N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(c3ncc(F)cn3)CC2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is ROBKHMYMPMBRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O3S/c1-2-42(40,41)22-6-3-18(4-7-22)14-33-25(39)20-5-8-24-23(13-20)36-26(28(30,31)32)38(24)17-19-9-11-37(12-10-19)27-34-15-21(29)16-35-27/h3-8,13,15-16,19H,2,9-12,14,17H2,1H3,(H,33,39).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 604.63 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).