N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide

C23H19Cl2F3N8O3 — CID 142564217

IUPACN-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1COC1
InChIInChI=1S/C23H19Cl2F3N8O3/c24-15-5-3-13(4-6-15)19-33-35(9-18-30-12-36(32-18)20-16(25)2-1-7-29-20)22(38)34(19)8-17(23(26,27)28)31-21(37)14-10-39-11-14/h1-7,12,14,17H,8-11H2,(H,31,37)
InChIKeyAVCHIPMGQBIBGJ-UHFFFAOYSA-N
MW583.36 g/mol
LogP2.74
Rot. Bonds8

About N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide

N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide (PubChem CID 142564217) has the molecular formula C23H19Cl2F3N8O3 and a molecular weight of 583.36 g/mol. Its IUPAC name is N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide
PubChem CID142564217
Molecular FormulaC23H19Cl2F3N8O3
Molecular Weight583.36 g/mol
Exact Mass582.09
IUPAC NameN-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1COC1
InChIInChI=1S/C23H19Cl2F3N8O3/c24-15-5-3-13(4-6-15)19-33-35(9-18-30-12-36(32-18)20-16(25)2-1-7-29-20)22(38)34(19)8-17(23(26,27)28)31-21(37)14-10-39-11-14/h1-7,12,14,17H,8-11H2,(H,31,37)
InChIKeyAVCHIPMGQBIBGJ-UHFFFAOYSA-N
XLogP2.74
TPSA121.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide?
The IUPAC name of N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide (CID 142564217) is N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide.
What is the SMILES notation for N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide?
The canonical SMILES for N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1COC1.
What is the InChIKey of N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide?
The InChIKey is AVCHIPMGQBIBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N8O3/c24-15-5-3-13(4-6-15)19-33-35(9-18-30-12-36(32-18)20-16(25)2-1-7-29-20)22(38)34(19)8-17(23(26,27)28)31-21(37)14-10-39-11-14/h1-7,12,14,17H,8-11H2,(H,31,37).
What are the key properties of N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide?
N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide has a molecular weight of 583.36 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxetane-3-carboxamide is sourced from PubChem (CID 142564217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).