N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide

C21H21F3N4O2 — CID 56523534

IUPACN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CC(C)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-13(14-3-7-16(8-4-14)21(22,23)24)11-19(29)25-12-18-26-20(28-27-18)15-5-9-17(30-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyQYCFQHHEIBZXNF-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.31
Rot. Bonds7

About N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 56523534) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID56523534
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CC(C)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-13(14-3-7-16(8-4-14)21(22,23)24)11-19(29)25-12-18-26-20(28-27-18)15-5-9-17(30-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyQYCFQHHEIBZXNF-UHFFFAOYSA-N
XLogP4.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide (CID 56523534) is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide is COc1ccc(-c2n[nH]c(CNC(=O)CC(C)c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is QYCFQHHEIBZXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13(14-3-7-16(8-4-14)21(22,23)24)11-19(29)25-12-18-26-20(28-27-18)15-5-9-17(30-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide?
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 418.42 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 56523534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).