2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide

C31H34FN3O4S — CID 123652870

IUPAC2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(S(C)(=O)=O)cc5[nH]4)c(F)c3)cc2)CC1
InChIInChI=1S/C31H34FN3O4S/c1-35(15-16-36)30(37)17-20-3-5-21(6-4-20)22-7-9-23(10-8-22)24-11-13-26(27(32)18-24)31-33-28-14-12-25(40(2,38)39)19-29(28)34-31/h7-14,18-21,36H,3-6,15-17H2,1-2H3,(H,33,34)
InChIKeyKYWQDBVVDLVJHF-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.55
Rot. Bonds8

About 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide

2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 123652870) has the molecular formula C31H34FN3O4S and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID123652870
Molecular FormulaC31H34FN3O4S
Molecular Weight563.70 g/mol
Exact Mass563.23
IUPAC Name2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(S(C)(=O)=O)cc5[nH]4)c(F)c3)cc2)CC1
InChIInChI=1S/C31H34FN3O4S/c1-35(15-16-36)30(37)17-20-3-5-21(6-4-20)22-7-9-23(10-8-22)24-11-13-26(27(32)18-24)31-33-28-14-12-25(40(2,38)39)19-29(28)34-31/h7-14,18-21,36H,3-6,15-17H2,1-2H3,(H,33,34)
InChIKeyKYWQDBVVDLVJHF-UHFFFAOYSA-N
XLogP5.55
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide (CID 123652870) is 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide is CN(CCO)C(=O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(S(C)(=O)=O)cc5[nH]4)c(F)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is KYWQDBVVDLVJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4S/c1-35(15-16-36)30(37)17-20-3-5-21(6-4-20)22-7-9-23(10-8-22)24-11-13-26(27(32)18-24)31-33-28-14-12-25(40(2,38)39)19-29(28)34-31/h7-14,18-21,36H,3-6,15-17H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide?
2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 563.70 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 123652870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).