N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide

C22H22ClFN4O3 — CID 155227776

About N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide

N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide (PubChem CID 155227776) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide.

Molecular Properties

• Compound Name: N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide
• PubChem CID: 155227776
• Molecular Formula: C22H22ClFN4O3
• Molecular Weight: 444.89 g/mol
• Exact Mass: 444.14
• IUPAC Name: N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide
• SMILES: Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(CC3(NC=O)CC3)ccc2F)cc1Cl
• InChI: InChI=1S/C22H22ClFN4O3/c1-13-7-19(31-11-20-26-27-21(30)28(20)2)16(9-17(13)23)15-8-14(3-4-18(15)24)10-22(5-6-22)25-12-29/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,25,29)(H,27,30)
• InChIKey: IXWWTLUXFPLYQP-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.89
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide?

The IUPAC name of N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide (CID 155227776) is N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide.

What is the SMILES notation for N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide?

The canonical SMILES for N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(CC3(NC=O)CC3)ccc2F)cc1Cl.

What is the InChIKey of N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide?

The InChIKey is IXWWTLUXFPLYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-13-7-19(31-11-20-26-27-21(30)28(20)2)16(9-17(13)23)15-8-14(3-4-18(15)24)10-22(5-6-22)25-12-29/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,25,29)(H,27,30).

What are the key properties of N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide?

N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide has a molecular weight of 444.89 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide is sourced from PubChem (CID 155227776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).