7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide

C31H24Cl2FN5O2 — CID 53357603

IUPAC7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCC(C)n1c(NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)nc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C31H24Cl2FN5O2/c1-17(2)39-26-15-20(41-16-18-7-4-3-5-8-18)11-12-24(26)36-31(39)38-30(40)19-13-22(33)28-25(14-19)35-29(37-28)27-21(32)9-6-10-23(27)34/h3-15,17H,16H2,1-2H3,(H,35,37)(H,36,38,40)
InChIKeyJKCQXXWPEPQLMU-UHFFFAOYSA-N
MW588.47 g/mol
LogP8.44
Rot. Bonds7

About 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide

7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 53357603) has the molecular formula C31H24Cl2FN5O2 and a molecular weight of 588.47 g/mol. Its IUPAC name is 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID53357603
Molecular FormulaC31H24Cl2FN5O2
Molecular Weight588.47 g/mol
Exact Mass587.13
IUPAC Name7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCC(C)n1c(NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)nc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C31H24Cl2FN5O2/c1-17(2)39-26-15-20(41-16-18-7-4-3-5-8-18)11-12-24(26)36-31(39)38-30(40)19-13-22(33)28-25(14-19)35-29(37-28)27-21(32)9-6-10-23(27)34/h3-15,17H,16H2,1-2H3,(H,35,37)(H,36,38,40)
InChIKeyJKCQXXWPEPQLMU-UHFFFAOYSA-N
XLogP8.44
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.47
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide (CID 53357603) is 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide is CC(C)n1c(NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)nc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is JKCQXXWPEPQLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2FN5O2/c1-17(2)39-26-15-20(41-16-18-7-4-3-5-8-18)11-12-24(26)36-31(39)38-30(40)19-13-22(33)28-25(14-19)35-29(37-28)27-21(32)9-6-10-23(27)34/h3-15,17H,16H2,1-2H3,(H,35,37)(H,36,38,40).
What are the key properties of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 588.47 g/mol, XLogP of 8.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-(6-phenylmethoxy-1-propan-2-ylbenzimidazol-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 53357603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).