3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide

C23H22ClF3N8O3 — CID 155622486

IUPAC3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide
SMILES[H]/N=C(\c1ccc(Cl)cc1)N(C[C@@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2C(=O)NC2CC2)n1
InChIInChI=1S/C23H22ClF3N8O3/c24-14-5-3-13(4-6-14)20(28)34(11-17(36)23(25,26)27)22(38)30-10-18-31-12-35(33-18)16-2-1-9-29-19(16)21(37)32-15-7-8-15/h1-6,9,12,15,17,28,36H,7-8,10-11H2,(H,30,38)(H,32,37)/b28-20+/t17-/m1/s1
InChIKeyAORAQWLJBZNRGB-JKKLTRFYSA-N
MW550.93 g/mol
LogP2.67
Rot. Bonds8

About 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide

3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide (PubChem CID 155622486) has the molecular formula C23H22ClF3N8O3 and a molecular weight of 550.93 g/mol. Its IUPAC name is 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide
PubChem CID155622486
Molecular FormulaC23H22ClF3N8O3
Molecular Weight550.93 g/mol
Exact Mass550.15
IUPAC Name3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide
SMILES[H]/N=C(\c1ccc(Cl)cc1)N(C[C@@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2C(=O)NC2CC2)n1
InChIInChI=1S/C23H22ClF3N8O3/c24-14-5-3-13(4-6-14)20(28)34(11-17(36)23(25,26)27)22(38)30-10-18-31-12-35(33-18)16-2-1-9-29-19(16)21(37)32-15-7-8-15/h1-6,9,12,15,17,28,36H,7-8,10-11H2,(H,30,38)(H,32,37)/b28-20+/t17-/m1/s1
InChIKeyAORAQWLJBZNRGB-JKKLTRFYSA-N
XLogP2.67
TPSA149.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.93
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide?
The IUPAC name of 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide (CID 155622486) is 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide.
What is the SMILES notation for 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide?
The canonical SMILES for 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2C(=O)NC2CC2)n1.
What is the InChIKey of 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide?
The InChIKey is AORAQWLJBZNRGB-JKKLTRFYSA-N. The full InChI is InChI=1S/C23H22ClF3N8O3/c24-14-5-3-13(4-6-14)20(28)34(11-17(36)23(25,26)27)22(38)30-10-18-31-12-35(33-18)16-2-1-9-29-19(16)21(37)32-15-7-8-15/h1-6,9,12,15,17,28,36H,7-8,10-11H2,(H,30,38)(H,32,37)/b28-20+/t17-/m1/s1.
What are the key properties of 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide?
3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide has a molecular weight of 550.93 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-2-carboxamide is sourced from PubChem (CID 155622486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).