N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide

C27H27F3N6O2 — CID 58366370

IUPACN-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCCN(C)Cc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cncc(OC)c4)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N6O2/c1-5-35(3)15-18-8-21(27(28,29)30)12-22(9-18)32-26(37)19-7-6-17(2)25(11-19)36-16-24(33-34-36)20-10-23(38-4)14-31-13-20/h6-14,16H,5,15H2,1-4H3,(H,32,37)
InChIKeyLJUZQTWNBGZNND-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.37
Rot. Bonds8

About N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide

N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366370) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366370
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC NameN-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
SMILESCCN(C)Cc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cncc(OC)c4)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N6O2/c1-5-35(3)15-18-8-21(27(28,29)30)12-22(9-18)32-26(37)19-7-6-17(2)25(11-19)36-16-24(33-34-36)20-10-23(38-4)14-31-13-20/h6-14,16H,5,15H2,1-4H3,(H,32,37)
InChIKeyLJUZQTWNBGZNND-UHFFFAOYSA-N
XLogP5.37
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide (CID 58366370) is N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is CCN(C)Cc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cncc(OC)c4)nn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is LJUZQTWNBGZNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-5-35(3)15-18-8-21(27(28,29)30)12-22(9-18)32-26(37)19-7-6-17(2)25(11-19)36-16-24(33-34-36)20-10-23(38-4)14-31-13-20/h6-14,16H,5,15H2,1-4H3,(H,32,37).
What are the key properties of N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide?
N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 524.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).