N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide

C32H35ClF3N3O3 — CID 123296766

About N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide (PubChem CID 123296766) has the molecular formula C32H35ClF3N3O3 and a molecular weight of 602.10 g/mol. Its IUPAC name is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide
• PubChem CID: 123296766
• Molecular Formula: C32H35ClF3N3O3
• Molecular Weight: 602.10 g/mol
• Exact Mass: 601.23
• IUPAC Name: N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide
• SMILES: CCCc1cc(-c2ccc(C(F)(F)C(=O)NC(CN3CCCC3)C(O)c3ccc(OC4CC4)c(Cl)c3)cn2)ccc1F
• InChI: InChI=1S/C32H35ClF3N3O3/c1-2-5-20-16-21(6-11-26(20)34)27-12-8-23(18-37-27)32(35,36)31(41)38-28(19-39-14-3-4-15-39)30(40)22-7-13-29(25(33)17-22)42-24-9-10-24/h6-8,11-13,16-18,24,28,30,40H,2-5,9-10,14-15,19H2,1H3,(H,38,41)
• InChIKey: SFHNLQWHYXSCCE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.10
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide?

The IUPAC name of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide (CID 123296766) is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide.

What is the SMILES notation for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide?

The canonical SMILES for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide is CCCc1cc(-c2ccc(C(F)(F)C(=O)NC(CN3CCCC3)C(O)c3ccc(OC4CC4)c(Cl)c3)cn2)ccc1F.

What is the InChIKey of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide?

The InChIKey is SFHNLQWHYXSCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O3/c1-2-5-20-16-21(6-11-26(20)34)27-12-8-23(18-37-27)32(35,36)31(41)38-28(19-39-14-3-4-15-39)30(40)22-7-13-29(25(33)17-22)42-24-9-10-24/h6-8,11-13,16-18,24,28,30,40H,2-5,9-10,14-15,19H2,1H3,(H,38,41).

What are the key properties of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide?

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide has a molecular weight of 602.10 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 123296766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).