2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

C26H21ClFN5O2 — CID 121399155

IUPAC2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccc(F)c3)oc2cc1C
InChIInChI=1S/C26H21ClFN5O2/c1-15-8-23-24(9-16(15)2)35-26(32-23)21(17-4-3-5-18(28)10-17)12-29-25(34)20-7-6-19(11-22(20)27)33-13-30-31-14-33/h3-11,13-14,21H,12H2,1-2H3,(H,29,34)
InChIKeyMNYBRERVVDKSQG-UHFFFAOYSA-N
MW489.94 g/mol
LogP5.38
Rot. Bonds6

About 2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 121399155) has the molecular formula C26H21ClFN5O2 and a molecular weight of 489.94 g/mol. Its IUPAC name is 2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID121399155
Molecular FormulaC26H21ClFN5O2
Molecular Weight489.94 g/mol
Exact Mass489.14
IUPAC Name2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccc(F)c3)oc2cc1C
InChIInChI=1S/C26H21ClFN5O2/c1-15-8-23-24(9-16(15)2)35-26(32-23)21(17-4-3-5-18(28)10-17)12-29-25(34)20-7-6-19(11-22(20)27)33-13-30-31-14-33/h3-11,13-14,21H,12H2,1-2H3,(H,29,34)
InChIKeyMNYBRERVVDKSQG-UHFFFAOYSA-N
XLogP5.38
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.94
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 121399155) is 2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1cc2nc(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccc(F)c3)oc2cc1C.
What is the InChIKey of 2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is MNYBRERVVDKSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c1-15-8-23-24(9-16(15)2)35-26(32-23)21(17-4-3-5-18(28)10-17)12-29-25(34)20-7-6-19(11-22(20)27)33-13-30-31-14-33/h3-11,13-14,21H,12H2,1-2H3,(H,29,34).
What are the key properties of 2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 489.94 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 121399155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).