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

C28H21F3N4O2 — CID 4550336

IUPACN-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide
SMILESCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3cccc4ccccc34)cc2)n1
InChIInChI=1S/C28H21F3N4O2/c1-2-37-27-33-25(19-9-5-10-20(17-19)28(29,30)31)35(34-27)22-15-13-21(14-16-22)32-26(36)24-12-6-8-18-7-3-4-11-23(18)24/h3-17H,2H2,1H3,(H,32,36)
InChIKeyNJADEUZJMNMQKV-UHFFFAOYSA-N
MW502.50 g/mol
LogP6.76
Rot. Bonds6

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

N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide (PubChem CID 4550336) has the molecular formula C28H21F3N4O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide
PubChem CID4550336
Molecular FormulaC28H21F3N4O2
Molecular Weight502.50 g/mol
Exact Mass502.16
IUPAC NameN-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide
SMILESCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3cccc4ccccc34)cc2)n1
InChIInChI=1S/C28H21F3N4O2/c1-2-37-27-33-25(19-9-5-10-20(17-19)28(29,30)31)35(34-27)22-15-13-21(14-16-22)32-26(36)24-12-6-8-18-7-3-4-11-23(18)24/h3-17H,2H2,1H3,(H,32,36)
InChIKeyNJADEUZJMNMQKV-UHFFFAOYSA-N
XLogP6.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1030243
N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
CID 5069001
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1030255
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778616
2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665165
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
CID 42665287
2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134180
3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778629
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42809982
N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 46134177
N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide
CID 42665173
N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]nonanamide
CID 3714100

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide?
The IUPAC name of N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide (CID 4550336) is N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide is CCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3cccc4ccccc34)cc2)n1.
What is the InChIKey of N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide?
The InChIKey is NJADEUZJMNMQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2/c1-2-37-27-33-25(19-9-5-10-20(17-19)28(29,30)31)35(34-27)22-15-13-21(14-16-22)32-26(36)24-12-6-8-18-7-3-4-11-23(18)24/h3-17H,2H2,1H3,(H,32,36).
What are the key properties of N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide?
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 6.76, 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]naphthalene-1-carboxamide is sourced from PubChem (CID 4550336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).