N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C27H23F3N6O2 — CID 53325001

IUPACN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12
InChIInChI=1S/C27H23F3N6O2/c1-17-12-18(14-31)13-22-25(17)38-26(34-22)19-2-5-21(6-3-19)33-24(37)16-35-8-10-36(11-9-35)23-7-4-20(15-32-23)27(28,29)30/h2-7,12-13,15H,8-11,16H2,1H3,(H,33,37)
InChIKeyWXYZREDHIRRZOA-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.85
Rot. Bonds5

About N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 53325001) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID53325001
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC NameN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12
InChIInChI=1S/C27H23F3N6O2/c1-17-12-18(14-31)13-22-25(17)38-26(34-22)19-2-5-21(6-3-19)33-24(37)16-35-8-10-36(11-9-35)23-7-4-20(15-32-23)27(28,29)30/h2-7,12-13,15H,8-11,16H2,1H3,(H,33,37)
InChIKeyWXYZREDHIRRZOA-UHFFFAOYSA-N
XLogP4.85
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 53325001) is N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12.
What is the InChIKey of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is WXYZREDHIRRZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-17-12-18(14-31)13-22-25(17)38-26(34-22)19-2-5-21(6-3-19)33-24(37)16-35-8-10-36(11-9-35)23-7-4-20(15-32-23)27(28,29)30/h2-7,12-13,15H,8-11,16H2,1H3,(H,33,37).
What are the key properties of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 520.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 53325001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).