3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide

C21H20ClF3N4O2 — CID 167801969

IUPAC3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESC[C@@H](NC(=O)CCn1cc(COc2ccc(Cl)cc2)nn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N4O2/c1-14(15-2-4-16(5-3-15)21(23,24)25)26-20(30)10-11-29-12-18(27-28-29)13-31-19-8-6-17(22)7-9-19/h2-9,12,14H,10-11,13H2,1H3,(H,26,30)/t14-/m1/s1
InChIKeyZFCFDMBJBVFVMZ-CQSZACIVSA-N
MW452.86 g/mol
LogP4.80
Rot. Bonds8

About 3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide

3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide (PubChem CID 167801969) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
PubChem CID167801969
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESC[C@@H](NC(=O)CCn1cc(COc2ccc(Cl)cc2)nn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N4O2/c1-14(15-2-4-16(5-3-15)21(23,24)25)26-20(30)10-11-29-12-18(27-28-29)13-31-19-8-6-17(22)7-9-19/h2-9,12,14H,10-11,13H2,1H3,(H,26,30)/t14-/m1/s1
InChIKeyZFCFDMBJBVFVMZ-CQSZACIVSA-N
XLogP4.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]butanamide
CID 66558039
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
4-pyrazol-1-yl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94345249
3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842834
3-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 51078073
3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 47054884
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
N-butan-2-yl-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 110210992
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 46449013
5-amino-4-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 82013742
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 47046813
N-[[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62453031

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The IUPAC name of 3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide (CID 167801969) is 3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide is C[C@@H](NC(=O)CCn1cc(COc2ccc(Cl)cc2)nn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
The InChIKey is ZFCFDMBJBVFVMZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-14(15-2-4-16(5-3-15)21(23,24)25)26-20(30)10-11-29-12-18(27-28-29)13-31-19-8-6-17(22)7-9-19/h2-9,12,14H,10-11,13H2,1H3,(H,26,30)/t14-/m1/s1.
What are the key properties of 3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide?
3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide has a molecular weight of 452.86 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 167801969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).