N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

C22H19F5N4O — CID 4086236

IUPACN-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCC1=NC2(CCN(C(=O)Nc3ccc(F)cc3F)CC2)N=C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F5N4O/c1-13-19(14-3-2-4-15(11-14)22(25,26)27)30-21(29-13)7-9-31(10-8-21)20(32)28-18-6-5-16(23)12-17(18)24/h2-6,11-12H,7-10H2,1H3,(H,28,32)
InChIKeyQDTDHZAUWBWVCA-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.27
Rot. Bonds2

About N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 4086236) has the molecular formula C22H19F5N4O and a molecular weight of 450.41 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
PubChem CID4086236
Molecular FormulaC22H19F5N4O
Molecular Weight450.41 g/mol
Exact Mass450.15
IUPAC NameN-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCC1=NC2(CCN(C(=O)Nc3ccc(F)cc3F)CC2)N=C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F5N4O/c1-13-19(14-3-2-4-15(11-14)22(25,26)27)30-21(29-13)7-9-31(10-8-21)20(32)28-18-6-5-16(23)12-17(18)24/h2-6,11-12H,7-10H2,1H3,(H,28,32)
InChIKeyQDTDHZAUWBWVCA-UHFFFAOYSA-N
XLogP5.27
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 4086236) is N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is CC1=NC2(CCN(C(=O)Nc3ccc(F)cc3F)CC2)N=C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The InChIKey is QDTDHZAUWBWVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O/c1-13-19(14-3-2-4-15(11-14)22(25,26)27)30-21(29-13)7-9-31(10-8-21)20(32)28-18-6-5-16(23)12-17(18)24/h2-6,11-12H,7-10H2,1H3,(H,28,32).
What are the key properties of N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 450.41 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 4086236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).