5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide

C26H28ClF3N4O4 — CID 67024390

IUPAC5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1C(=O)NCC1COC(C)(C)O1
InChIInChI=1S/C26H28ClF3N4O4/c1-24(2,23-33-32-21(34(23)5)17-8-6-7-9-19(17)26(28,29)30)38-20-11-10-15(27)12-18(20)22(35)31-13-16-14-36-25(3,4)37-16/h6-12,16H,13-14H2,1-5H3,(H,31,35)
InChIKeyAMJYYDOONMUHON-UHFFFAOYSA-N
MW552.98 g/mol
LogP5.35
Rot. Bonds7

About 5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide

5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide (PubChem CID 67024390) has the molecular formula C26H28ClF3N4O4 and a molecular weight of 552.98 g/mol. Its IUPAC name is 5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide.

Molecular Properties

Compound Name5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
PubChem CID67024390
Molecular FormulaC26H28ClF3N4O4
Molecular Weight552.98 g/mol
Exact Mass552.18
IUPAC Name5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1C(=O)NCC1COC(C)(C)O1
InChIInChI=1S/C26H28ClF3N4O4/c1-24(2,23-33-32-21(34(23)5)17-8-6-7-9-19(17)26(28,29)30)38-20-11-10-15(27)12-18(20)22(35)31-13-16-14-36-25(3,4)37-16/h6-12,16H,13-14H2,1-5H3,(H,31,35)
InChIKeyAMJYYDOONMUHON-UHFFFAOYSA-N
XLogP5.35
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.98
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?
The IUPAC name of 5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide (CID 67024390) is 5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide.
What is the SMILES notation for 5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?
The canonical SMILES for 5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1C(=O)NCC1COC(C)(C)O1.
What is the InChIKey of 5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?
The InChIKey is AMJYYDOONMUHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O4/c1-24(2,23-33-32-21(34(23)5)17-8-6-7-9-19(17)26(28,29)30)38-20-11-10-15(27)12-18(20)22(35)31-13-16-14-36-25(3,4)37-16/h6-12,16H,13-14H2,1-5H3,(H,31,35).
What are the key properties of 5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide?
5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide has a molecular weight of 552.98 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzamide is sourced from PubChem (CID 67024390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).