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

C28H34F2N4O3 — CID 126962440

IUPAC(2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c(OC)n1
InChIInChI=1S/C28H34F2N4O3/c1-36-24-14-13-19(28(33-24)37-2)26-32-22-15-20(29)21(30)16-23(22)34(26)25(17-9-5-3-6-10-17)27(35)31-18-11-7-4-8-12-18/h13-18,25H,3-12H2,1-2H3,(H,31,35)/t25-/m0/s1
InChIKeyFKBNYQFYOUQNHZ-VWLOTQADSA-N
MW512.60 g/mol
LogP5.96
Rot. Bonds7

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

(2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide (PubChem CID 126962440) has the molecular formula C28H34F2N4O3 and a molecular weight of 512.60 g/mol. Its IUPAC name is (2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide.

Molecular Properties

Compound Name(2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide
PubChem CID126962440
Molecular FormulaC28H34F2N4O3
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name(2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c(OC)n1
InChIInChI=1S/C28H34F2N4O3/c1-36-24-14-13-19(28(33-24)37-2)26-32-22-15-20(29)21(30)16-23(22)34(26)25(17-9-5-3-6-10-17)27(35)31-18-11-7-4-8-12-18/h13-18,25H,3-12H2,1-2H3,(H,31,35)/t25-/m0/s1
InChIKeyFKBNYQFYOUQNHZ-VWLOTQADSA-N
XLogP5.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide?
The IUPAC name of (2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide (CID 126962440) is (2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide.
What is the SMILES notation for (2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide?
The canonical SMILES for (2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide is COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c(OC)n1.
What is the InChIKey of (2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide?
The InChIKey is FKBNYQFYOUQNHZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34F2N4O3/c1-36-24-14-13-19(28(33-24)37-2)26-32-22-15-20(29)21(30)16-23(22)34(26)25(17-9-5-3-6-10-17)27(35)31-18-11-7-4-8-12-18/h13-18,25H,3-12H2,1-2H3,(H,31,35)/t25-/m0/s1.
What are the key properties of (2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide?
(2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide has a molecular weight of 512.60 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dicyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetamide is sourced from PubChem (CID 126962440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).