N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide

C24H29F3N4O — CID 129024521

IUPACN-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide
SMILESCC(C)c1nncn1-c1cc(C(=O)NC(C)(C)C)cc(C2(C)C=CC(C(F)(F)F)=CC2)c1
InChIInChI=1S/C24H29F3N4O/c1-15(2)20-30-28-14-31(20)19-12-16(21(32)29-22(3,4)5)11-18(13-19)23(6)9-7-17(8-10-23)24(25,26)27/h7-9,11-15H,10H2,1-6H3,(H,29,32)
InChIKeyXTJSXYKXUKFFEX-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.63
Rot. Bonds4

About N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide

N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide (PubChem CID 129024521) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide
PubChem CID129024521
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC NameN-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide
SMILESCC(C)c1nncn1-c1cc(C(=O)NC(C)(C)C)cc(C2(C)C=CC(C(F)(F)F)=CC2)c1
InChIInChI=1S/C24H29F3N4O/c1-15(2)20-30-28-14-31(20)19-12-16(21(32)29-22(3,4)5)11-18(13-19)23(6)9-7-17(8-10-23)24(25,26)27/h7-9,11-15H,10H2,1-6H3,(H,29,32)
InChIKeyXTJSXYKXUKFFEX-UHFFFAOYSA-N
XLogP5.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide (CID 129024521) is N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide is CC(C)c1nncn1-c1cc(C(=O)NC(C)(C)C)cc(C2(C)C=CC(C(F)(F)F)=CC2)c1.
What is the InChIKey of N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
The InChIKey is XTJSXYKXUKFFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-15(2)20-30-28-14-31(20)19-12-16(21(32)29-22(3,4)5)11-18(13-19)23(6)9-7-17(8-10-23)24(25,26)27/h7-9,11-15H,10H2,1-6H3,(H,29,32).
What are the key properties of N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide has a molecular weight of 446.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 129024521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).