1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine

C22H22F6N4O — CID 173180482

IUPAC1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1n[nH]nc1Cc1cccc(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H22F6N4O/c1-32(2)13-20-19(29-31-30-20)11-14-4-3-5-18(10-14)33-7-6-15-8-16(21(23,24)25)12-17(9-15)22(26,27)28/h3-5,8-10,12H,6-7,11,13H2,1-2H3,(H,29,30,31)
InChIKeyGZXIYIKEQDSZBA-UHFFFAOYSA-N
MW472.43 g/mol
LogP5.12
Rot. Bonds8

About 1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine

1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine (PubChem CID 173180482) has the molecular formula C22H22F6N4O and a molecular weight of 472.43 g/mol. Its IUPAC name is 1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
PubChem CID173180482
Molecular FormulaC22H22F6N4O
Molecular Weight472.43 g/mol
Exact Mass472.17
IUPAC Name1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1n[nH]nc1Cc1cccc(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H22F6N4O/c1-32(2)13-20-19(29-31-30-20)11-14-4-3-5-18(10-14)33-7-6-15-8-16(21(23,24)25)12-17(9-15)22(26,27)28/h3-5,8-10,12H,6-7,11,13H2,1-2H3,(H,29,30,31)
InChIKeyGZXIYIKEQDSZBA-UHFFFAOYSA-N
XLogP5.12
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine (CID 173180482) is 1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine is CN(C)Cc1n[nH]nc1Cc1cccc(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is GZXIYIKEQDSZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O/c1-32(2)13-20-19(29-31-30-20)11-14-4-3-5-18(10-14)33-7-6-15-8-16(21(23,24)25)12-17(9-15)22(26,27)28/h3-5,8-10,12H,6-7,11,13H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine?
1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 472.43 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 173180482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).