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

C25H18Cl3FN6O — CID 121407246

IUPAC2,6-dichloro-N-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIInChI=1S/C25H18Cl3FN6O/c1-13-31-12-35(34-13)17-9-19(27)23(20(28)10-17)25(36)30-11-18(14-3-2-4-16(29)7-14)24-32-21-6-5-15(26)8-22(21)33-24/h2-10,12,18H,11H2,1H3,(H,30,36)(H,32,33)/t18-/m0/s1
InChIKeyFOHVKOZKLHOUOO-SFHVURJKSA-N
MW543.82 g/mol
LogP6.11
Rot. Bonds6

About 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

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 (PubChem CID 121407246) has the molecular formula C25H18Cl3FN6O and a molecular weight of 543.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-dichloro-N-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID121407246
Molecular FormulaC25H18Cl3FN6O
Molecular Weight543.82 g/mol
Exact Mass542.06
IUPAC Name2,6-dichloro-N-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIInChI=1S/C25H18Cl3FN6O/c1-13-31-12-35(34-13)17-9-19(27)23(20(28)10-17)25(36)30-11-18(14-3-2-4-16(29)7-14)24-32-21-6-5-15(26)8-22(21)33-24/h2-10,12,18H,11H2,1H3,(H,30,36)(H,32,33)/t18-/m0/s1
InChIKeyFOHVKOZKLHOUOO-SFHVURJKSA-N
XLogP6.11
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.82
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1.
What is the InChIKey of 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?
The InChIKey is FOHVKOZKLHOUOO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H18Cl3FN6O/c1-13-31-12-35(34-13)17-9-19(27)23(20(28)10-17)25(36)30-11-18(14-3-2-4-16(29)7-14)24-32-21-6-5-15(26)8-22(21)33-24/h2-10,12,18H,11H2,1H3,(H,30,36)(H,32,33)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 543.82 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121407246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).