2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide

C26H22ClFN6O — CID 121399308

IUPAC2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc([C@@H](CNC(=O)c3c(F)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C26H22ClFN6O/c1-15-8-22-23(9-16(15)2)33-25(32-22)19(17-6-4-3-5-7-17)12-29-26(35)24-20(27)10-18(11-21(24)28)34-13-30-31-14-34/h3-11,13-14,19H,12H2,1-2H3,(H,29,35)(H,32,33)/t19-/m0/s1
InChIKeyKGXUYHBAURWZMJ-IBGZPJMESA-N
MW488.95 g/mol
LogP5.11
Rot. Bonds6

About 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 121399308) has the molecular formula C26H22ClFN6O and a molecular weight of 488.95 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID121399308
Molecular FormulaC26H22ClFN6O
Molecular Weight488.95 g/mol
Exact Mass488.15
IUPAC Name2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc([C@@H](CNC(=O)c3c(F)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C26H22ClFN6O/c1-15-8-22-23(9-16(15)2)33-25(32-22)19(17-6-4-3-5-7-17)12-29-26(35)24-20(27)10-18(11-21(24)28)34-13-30-31-14-34/h3-11,13-14,19H,12H2,1-2H3,(H,29,35)(H,32,33)/t19-/m0/s1
InChIKeyKGXUYHBAURWZMJ-IBGZPJMESA-N
XLogP5.11
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide (CID 121399308) is 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide is Cc1cc2nc([C@@H](CNC(=O)c3c(F)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is KGXUYHBAURWZMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22ClFN6O/c1-15-8-22-23(9-16(15)2)33-25(32-22)19(17-6-4-3-5-7-17)12-29-26(35)24-20(27)10-18(11-21(24)28)34-13-30-31-14-34/h3-11,13-14,19H,12H2,1-2H3,(H,29,35)(H,32,33)/t19-/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 488.95 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 121399308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).