1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

C35H29F3N4O4 — CID 23515496

IUPAC1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)c1)n2C1CCCCC1
InChIInChI=1S/C35H29F3N4O4/c36-35(37,38)25-16-13-21(14-17-25)32(43)40-27-11-4-5-12-28(27)41-33(44)23-8-6-7-22(19-23)31-39-29-20-24(34(45)46)15-18-30(29)42(31)26-9-2-1-3-10-26/h4-8,11-20,26H,1-3,9-10H2,(H,40,43)(H,41,44)(H,45,46)
InChIKeyXZAANNBSAWGENZ-UHFFFAOYSA-N
MW626.64 g/mol
LogP8.43
Rot. Bonds7

About 1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515496) has the molecular formula C35H29F3N4O4 and a molecular weight of 626.64 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515496
Molecular FormulaC35H29F3N4O4
Molecular Weight626.64 g/mol
Exact Mass626.21
IUPAC Name1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)c1)n2C1CCCCC1
InChIInChI=1S/C35H29F3N4O4/c36-35(37,38)25-16-13-21(14-17-25)32(43)40-27-11-4-5-12-28(27)41-33(44)23-8-6-7-22(19-23)31-39-29-20-24(34(45)46)15-18-30(29)42(31)26-9-2-1-3-10-26/h4-8,11-20,26H,1-3,9-10H2,(H,40,43)(H,41,44)(H,45,46)
InChIKeyXZAANNBSAWGENZ-UHFFFAOYSA-N
XLogP8.43
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515496) is 1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(C(=O)Nc3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is XZAANNBSAWGENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O4/c36-35(37,38)25-16-13-21(14-17-25)32(43)40-27-11-4-5-12-28(27)41-33(44)23-8-6-7-22(19-23)31-39-29-20-24(34(45)46)15-18-30(29)42(31)26-9-2-1-3-10-26/h4-8,11-20,26H,1-3,9-10H2,(H,40,43)(H,41,44)(H,45,46).
What are the key properties of 1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 626.64 g/mol, XLogP of 8.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).