N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide

C23H18ClF5N8O3 — CID 155165705

About N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide

N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 155165705) has the molecular formula C23H18ClF5N8O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 155165705
• Molecular Formula: C23H18ClF5N8O3
• Molecular Weight: 584.89 g/mol
• Exact Mass: 584.11
• IUPAC Name: N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: O=C(Nc1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)C1CC1(F)F
• InChI: InChI=1S/C23H18ClF5N8O3/c24-13-3-1-12(2-4-13)19-34-36(21(40)35(19)9-17(38)23(27,28)29)10-18-31-11-37(33-18)16-8-30-6-5-15(16)32-20(39)14-7-22(14,25)26/h1-6,8,11,14,17,38H,7,9-10H2,(H,30,32,39)/t14?,17-/m0/s1
• InChIKey: WJNZAEBMHXBPTA-JRZJBTRGSA-N
• XLogP: 2.91
• TPSA: 132.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.89
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?

The IUPAC name of N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide (CID 155165705) is N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide is O=C(Nc1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)C1CC1(F)F.

What is the InChIKey of N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is WJNZAEBMHXBPTA-JRZJBTRGSA-N. The full InChI is InChI=1S/C23H18ClF5N8O3/c24-13-3-1-12(2-4-13)19-34-36(21(40)35(19)9-17(38)23(27,28)29)10-18-31-11-37(33-18)16-8-30-6-5-15(16)32-20(39)14-7-22(14,25)26/h1-6,8,11,14,17,38H,7,9-10H2,(H,30,32,39)/t14?,17-/m0/s1.

What are the key properties of N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide?

N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 584.89 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155165705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).