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

C21H19F3N4O2 — CID 46134239

IUPACN-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
SMILESCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)C3CCC3)c2)n1
InChIInChI=1S/C21H19F3N4O2/c1-30-20-26-18(13-8-10-15(11-9-13)21(22,23)24)28(27-20)17-7-3-6-16(12-17)25-19(29)14-4-2-5-14/h3,6-12,14H,2,4-5H2,1H3,(H,25,29)
InChIKeyBGRVYCDPNCXPHP-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.70
Rot. Bonds5

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

N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide (PubChem CID 46134239) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
PubChem CID46134239
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
SMILESCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)C3CCC3)c2)n1
InChIInChI=1S/C21H19F3N4O2/c1-30-20-26-18(13-8-10-15(11-9-13)21(22,23)24)28(27-20)17-7-3-6-16(12-17)25-19(29)14-4-2-5-14/h3,6-12,14H,2,4-5H2,1H3,(H,25,29)
InChIKeyBGRVYCDPNCXPHP-UHFFFAOYSA-N
XLogP4.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide (CID 46134239) is N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide is COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)C3CCC3)c2)n1.
What is the InChIKey of N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
The InChIKey is BGRVYCDPNCXPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-30-20-26-18(13-8-10-15(11-9-13)21(22,23)24)28(27-20)17-7-3-6-16(12-17)25-19(29)14-4-2-5-14/h3,6-12,14H,2,4-5H2,1H3,(H,25,29).
What are the key properties of N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide has a molecular weight of 416.40 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 46134239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).