4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide

C24H24ClF2N5O3 — CID 169319266

About 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319266) has the molecular formula C24H24ClF2N5O3 and a molecular weight of 503.94 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319266
• Molecular Formula: C24H24ClF2N5O3
• Molecular Weight: 503.94 g/mol
• Exact Mass: 503.15
• IUPAC Name: 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3ncn(CC(C)C)n3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C24H24ClF2N5O3/c1-13(2)10-31-12-28-24(30-31)32-11-17(20-18(26)8-16(35-3)9-19(20)27)21(23(32)34)29-22(33)14-4-6-15(25)7-5-14/h4-9,12-13,17,21H,10-11H2,1-3H3,(H,29,33)/t17-,21-/m0/s1
• InChIKey: HXIBLVCDRWPAMJ-UWJYYQICSA-N
• XLogP: 3.80
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.94
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319266) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3ncn(CC(C)C)n3)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.

What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide?

The InChIKey is HXIBLVCDRWPAMJ-UWJYYQICSA-N. The full InChI is InChI=1S/C24H24ClF2N5O3/c1-13(2)10-31-12-28-24(30-31)32-11-17(20-18(26)8-16(35-3)9-19(20)27)21(23(32)34)29-22(33)14-4-6-15(25)7-5-14/h4-9,12-13,17,21H,10-11H2,1-3H3,(H,29,33)/t17-,21-/m0/s1.

What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide?

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 503.94 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).