2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C26H21Cl2FN6O2 — CID 127032673

IUPAC2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3ccc(O)c(F)c3)c3ccc4nc(C)[nH]c4c3)c(Cl)c2)n1
InChIInChI=1S/C26H21Cl2FN6O2/c1-13-31-12-35(34-13)17-9-19(27)25(20(28)10-17)26(37)30-11-18(15-4-6-24(36)21(29)7-15)16-3-5-22-23(8-16)33-14(2)32-22/h3-10,12,18,36H,11H2,1-2H3,(H,30,37)(H,32,33)/t18-/m0/s1
InChIKeyVVNXUQUIOABXPY-SFHVURJKSA-N
MW539.40 g/mol
LogP5.47
Rot. Bonds6

About 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 127032673) has the molecular formula C26H21Cl2FN6O2 and a molecular weight of 539.40 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID127032673
Molecular FormulaC26H21Cl2FN6O2
Molecular Weight539.40 g/mol
Exact Mass538.11
IUPAC Name2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3ccc(O)c(F)c3)c3ccc4nc(C)[nH]c4c3)c(Cl)c2)n1
InChIInChI=1S/C26H21Cl2FN6O2/c1-13-31-12-35(34-13)17-9-19(27)25(20(28)10-17)26(37)30-11-18(15-4-6-24(36)21(29)7-15)16-3-5-22-23(8-16)33-14(2)32-22/h3-10,12,18,36H,11H2,1-2H3,(H,30,37)(H,32,33)/t18-/m0/s1
InChIKeyVVNXUQUIOABXPY-SFHVURJKSA-N
XLogP5.47
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.40
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide with MolForge

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Related Compounds

2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399237
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399281
2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407232
2,6-dichloro-N-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407246
2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192989
2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192990
2,6-dichloro-N-[(2R)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192988
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide
CID 127032674
2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 127032675
US10189819, Example 13
CID 121399246
US10189819, Example 78
CID 121399255
US10189819, Example 53
CID 121407207

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 127032673) is 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3ccc(O)c(F)c3)c3ccc4nc(C)[nH]c4c3)c(Cl)c2)n1.
What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is VVNXUQUIOABXPY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21Cl2FN6O2/c1-13-31-12-35(34-13)17-9-19(27)25(20(28)10-17)26(37)30-11-18(15-4-6-24(36)21(29)7-15)16-3-5-22-23(8-16)33-14(2)32-22/h3-10,12,18,36H,11H2,1-2H3,(H,30,37)(H,32,33)/t18-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 539.40 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2R)-2-(3-fluoro-4-hydroxyphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 127032673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).