N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide

C23H23F3N4O2 — CID 1030255

IUPACN-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
SMILESCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)C3CCCC3)cc2)n1
InChIInChI=1S/C23H23F3N4O2/c1-2-32-22-28-20(16-8-5-9-17(14-16)23(24,25)26)30(29-22)19-12-10-18(11-13-19)27-21(31)15-6-3-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,27,31)
InChIKeyFJFILBPXUCRFJG-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.48
Rot. Bonds6

About N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide

N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide (PubChem CID 1030255) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
PubChem CID1030255
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
SMILESCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)C3CCCC3)cc2)n1
InChIInChI=1S/C23H23F3N4O2/c1-2-32-22-28-20(16-8-5-9-17(14-16)23(24,25)26)30(29-22)19-12-10-18(11-13-19)27-21(31)15-6-3-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,27,31)
InChIKeyFJFILBPXUCRFJG-UHFFFAOYSA-N
XLogP5.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide (CID 1030255) is N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide is CCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)C3CCCC3)cc2)n1.
What is the InChIKey of N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide?
The InChIKey is FJFILBPXUCRFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-2-32-22-28-20(16-8-5-9-17(14-16)23(24,25)26)30(29-22)19-12-10-18(11-13-19)27-21(31)15-6-3-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,27,31).
What are the key properties of N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide?
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide has a molecular weight of 444.46 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 1030255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).