2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

C19H17ClF3N5O3 — CID 25491787

IUPAC2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(OC)cc1Cl
InChIInChI=1S/C19H17ClF3N5O3/c1-30-16-7-14(17(31-2)6-12(16)20)25-8-18(29)27-13-5-11(19(21,22)23)3-4-15(13)28-10-24-9-26-28/h3-7,9-10,25H,8H2,1-2H3,(H,27,29)
InChIKeyPOKNECXRHZEHNE-UHFFFAOYSA-N
MW455.82 g/mol
LogP4.01
Rot. Bonds7

About 2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 25491787) has the molecular formula C19H17ClF3N5O3 and a molecular weight of 455.82 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID25491787
Molecular FormulaC19H17ClF3N5O3
Molecular Weight455.82 g/mol
Exact Mass455.10
IUPAC Name2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(OC)cc1Cl
InChIInChI=1S/C19H17ClF3N5O3/c1-30-16-7-14(17(31-2)6-12(16)20)25-8-18(29)27-13-5-11(19(21,22)23)3-4-15(13)28-10-24-9-26-28/h3-7,9-10,25H,8H2,1-2H3,(H,27,29)
InChIKeyPOKNECXRHZEHNE-UHFFFAOYSA-N
XLogP4.01
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 25491787) is 2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is COc1cc(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(OC)cc1Cl.
What is the InChIKey of 2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is POKNECXRHZEHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O3/c1-30-16-7-14(17(31-2)6-12(16)20)25-8-18(29)27-13-5-11(19(21,22)23)3-4-15(13)28-10-24-9-26-28/h3-7,9-10,25H,8H2,1-2H3,(H,27,29).
What are the key properties of 2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 455.82 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethoxyanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25491787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).