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]azetidine-2-carboxamide

C23H20Cl2F3N9O2 — CID 142564218

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]azetidine-2-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CCN1
InChIInChI=1S/C23H20Cl2F3N9O2/c24-14-5-3-13(4-6-14)19-34-36(11-18-31-12-37(33-18)20-15(25)2-1-8-30-20)22(39)35(19)10-17(23(26,27)28)32-21(38)16-7-9-29-16/h1-6,8,12,16-17,29H,7,9-11H2,(H,32,38)
InChIKeyMMLXWHAIOOQQTQ-UHFFFAOYSA-N
MW582.37 g/mol
LogP2.45
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]azetidine-2-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]azetidine-2-carboxamide (PubChem CID 142564218) has the molecular formula C23H20Cl2F3N9O2 and a molecular weight of 582.37 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]azetidine-2-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]azetidine-2-carboxamide
PubChem CID142564218
Molecular FormulaC23H20Cl2F3N9O2
Molecular Weight582.37 g/mol
Exact Mass581.11
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]azetidine-2-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CCN1
InChIInChI=1S/C23H20Cl2F3N9O2/c24-14-5-3-13(4-6-14)19-34-36(11-18-31-12-37(33-18)20-15(25)2-1-8-30-20)22(39)35(19)10-17(23(26,27)28)32-21(38)16-7-9-29-16/h1-6,8,12,16-17,29H,7,9-11H2,(H,32,38)
InChIKeyMMLXWHAIOOQQTQ-UHFFFAOYSA-N
XLogP2.45
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
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]azetidine-2-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]azetidine-2-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]azetidine-2-carboxamide (CID 142564218) 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]azetidine-2-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]azetidine-2-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]azetidine-2-carboxamide is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CCN1.
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]azetidine-2-carboxamide?
The InChIKey is MMLXWHAIOOQQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N9O2/c24-14-5-3-13(4-6-14)19-34-36(11-18-31-12-37(33-18)20-15(25)2-1-8-30-20)22(39)35(19)10-17(23(26,27)28)32-21(38)16-7-9-29-16/h1-6,8,12,16-17,29H,7,9-11H2,(H,32,38).
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]azetidine-2-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]azetidine-2-carboxamide has a molecular weight of 582.37 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 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]azetidine-2-carboxamide is sourced from PubChem (CID 142564218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).