2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide

C22H21Cl2F3N4O2 — CID 58562230

IUPAC2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc2nc(Nc3c(Cl)cccc3Cl)[nH]c2cc1C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H21Cl2F3N4O2/c1-33-18-10-17-16(29-21(30-17)31-19-14(23)3-2-4-15(19)24)9-13(18)20(32)28-12-7-5-11(6-8-12)22(25,26)27/h2-4,9-12H,5-8H2,1H3,(H,28,32)(H2,29,30,31)
InChIKeyBNOGMJMRVJRVFE-UHFFFAOYSA-N
MW501.34 g/mol
LogP6.47
Rot. Bonds5

About 2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide

2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide (PubChem CID 58562230) has the molecular formula C22H21Cl2F3N4O2 and a molecular weight of 501.34 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
PubChem CID58562230
Molecular FormulaC22H21Cl2F3N4O2
Molecular Weight501.34 g/mol
Exact Mass500.10
IUPAC Name2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc2nc(Nc3c(Cl)cccc3Cl)[nH]c2cc1C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H21Cl2F3N4O2/c1-33-18-10-17-16(29-21(30-17)31-19-14(23)3-2-4-15(19)24)9-13(18)20(32)28-12-7-5-11(6-8-12)22(25,26)27/h2-4,9-12H,5-8H2,1H3,(H,28,32)(H2,29,30,31)
InChIKeyBNOGMJMRVJRVFE-UHFFFAOYSA-N
XLogP6.47
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.34
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide (CID 58562230) is 2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide is COc1cc2nc(Nc3c(Cl)cccc3Cl)[nH]c2cc1C(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is BNOGMJMRVJRVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4O2/c1-33-18-10-17-16(29-21(30-17)31-19-14(23)3-2-4-15(19)24)9-13(18)20(32)28-12-7-5-11(6-8-12)22(25,26)27/h2-4,9-12H,5-8H2,1H3,(H,28,32)(H2,29,30,31).
What are the key properties of 2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 501.34 g/mol, XLogP of 6.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-6-methoxy-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58562230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).