(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide

C26H28Cl2FN3O2 — CID 126962408

IUPAC(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide
SMILESO=C(NC1CCCCC1)[C@H]([C@@H]1CCCCO1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C26H28Cl2FN3O2/c27-17-11-9-16(10-12-17)25-31-21-15-20(29)19(28)14-22(21)32(25)24(23-8-4-5-13-34-23)26(33)30-18-6-2-1-3-7-18/h9-12,14-15,18,23-24H,1-8,13H2,(H,30,33)/t23-,24-/m0/s1
InChIKeyGSCSJUCYZMUKCP-ZEQRLZLVSA-N
MW504.43 g/mol
LogP6.71
Rot. Bonds5

About (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide

(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide (PubChem CID 126962408) has the molecular formula C26H28Cl2FN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide
PubChem CID126962408
Molecular FormulaC26H28Cl2FN3O2
Molecular Weight504.43 g/mol
Exact Mass503.15
IUPAC Name(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide
SMILESO=C(NC1CCCCC1)[C@H]([C@@H]1CCCCO1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C26H28Cl2FN3O2/c27-17-11-9-16(10-12-17)25-31-21-15-20(29)19(28)14-22(21)32(25)24(23-8-4-5-13-34-23)26(33)30-18-6-2-1-3-7-18/h9-12,14-15,18,23-24H,1-8,13H2,(H,30,33)/t23-,24-/m0/s1
InChIKeyGSCSJUCYZMUKCP-ZEQRLZLVSA-N
XLogP6.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide?
The IUPAC name of (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide (CID 126962408) is (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide.
What is the SMILES notation for (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide?
The canonical SMILES for (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide is O=C(NC1CCCCC1)[C@H]([C@@H]1CCCCO1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21.
What is the InChIKey of (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide?
The InChIKey is GSCSJUCYZMUKCP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H28Cl2FN3O2/c27-17-11-9-16(10-12-17)25-31-21-15-20(29)19(28)14-22(21)32(25)24(23-8-4-5-13-34-23)26(33)30-18-6-2-1-3-7-18/h9-12,14-15,18,23-24H,1-8,13H2,(H,30,33)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide?
(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide has a molecular weight of 504.43 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluorobenzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide is sourced from PubChem (CID 126962408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).