(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide

C28H34F2N4O4 — CID 126962418

IUPAC(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCC(O)CC2)C2CCCCC2)c(OC)n1
InChIInChI=1S/C28H34F2N4O4/c1-37-24-13-12-19(28(33-24)38-2)26-32-22-14-20(29)21(30)15-23(22)34(26)25(16-6-4-3-5-7-16)27(36)31-17-8-10-18(35)11-9-17/h12-18,25,35H,3-11H2,1-2H3,(H,31,36)/t17?,18?,25-/m0/s1
InChIKeyJBIUFHDYJMTSIW-KRFIBBNCSA-N
MW528.60 g/mol
LogP4.93
Rot. Bonds7

About (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide

(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide (PubChem CID 126962418) has the molecular formula C28H34F2N4O4 and a molecular weight of 528.60 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide
PubChem CID126962418
Molecular FormulaC28H34F2N4O4
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCC(O)CC2)C2CCCCC2)c(OC)n1
InChIInChI=1S/C28H34F2N4O4/c1-37-24-13-12-19(28(33-24)38-2)26-32-22-14-20(29)21(30)15-23(22)34(26)25(16-6-4-3-5-7-16)27(36)31-17-8-10-18(35)11-9-17/h12-18,25,35H,3-11H2,1-2H3,(H,31,36)/t17?,18?,25-/m0/s1
InChIKeyJBIUFHDYJMTSIW-KRFIBBNCSA-N
XLogP4.93
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide?
The IUPAC name of (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide (CID 126962418) is (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide?
The canonical SMILES for (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide is COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCC(O)CC2)C2CCCCC2)c(OC)n1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide?
The InChIKey is JBIUFHDYJMTSIW-KRFIBBNCSA-N. The full InChI is InChI=1S/C28H34F2N4O4/c1-37-24-13-12-19(28(33-24)38-2)26-32-22-14-20(29)21(30)15-23(22)34(26)25(16-6-4-3-5-7-16)27(36)31-17-8-10-18(35)11-9-17/h12-18,25,35H,3-11H2,1-2H3,(H,31,36)/t17?,18?,25-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide?
(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide has a molecular weight of 528.60 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide is sourced from PubChem (CID 126962418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).