4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide

C31H34F5N3O6S — CID 156805113

About 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide

4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide (PubChem CID 156805113) has the molecular formula C31H34F5N3O6S and a molecular weight of 671.69 g/mol. Its IUPAC name is 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
• PubChem CID: 156805113
• Molecular Formula: C31H34F5N3O6S
• Molecular Weight: 671.69 g/mol
• Exact Mass: 671.21
• IUPAC Name: 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
• SMILES: CCC(F)(F)OC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cc1
• InChI: InChI=1S/C31H34F5N3O6S/c1-3-30(32,33)44-19-23-15-25(45-24-11-7-21(8-12-24)31(34,35)36)17-39(23)22-9-5-20(6-10-22)29(41)38-28(18-40)27-14-13-26(16-37-27)46(42,43)4-2/h5-14,16,23,25,28,40H,3-4,15,17-19H2,1-2H3,(H,38,41)/t23-,25+,28-/m0/s1
• InChIKey: PYNGYHZZOWMUSQ-CKOJHNACSA-N
• XLogP: 5.40
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide?

The IUPAC name of 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide (CID 156805113) is 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide.

What is the SMILES notation for 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide?

The canonical SMILES for 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide is CCC(F)(F)OC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cc1.

What is the InChIKey of 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide?

The InChIKey is PYNGYHZZOWMUSQ-CKOJHNACSA-N. The full InChI is InChI=1S/C31H34F5N3O6S/c1-3-30(32,33)44-19-23-15-25(45-24-11-7-21(8-12-24)31(34,35)36)17-39(23)22-9-5-20(6-10-22)29(41)38-28(18-40)27-14-13-26(16-37-27)46(42,43)4-2/h5-14,16,23,25,28,40H,3-4,15,17-19H2,1-2H3,(H,38,41)/t23-,25+,28-/m0/s1.

What are the key properties of 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide?

4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide has a molecular weight of 671.69 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 156805113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).