N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide

C29H32F4N4O6S — CID 156805119

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 156805119) has the molecular formula C29H32F4N4O6S and a molecular weight of 640.66 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 156805119
• Molecular Formula: C29H32F4N4O6S
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.20
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COCCF)nc2)cc1
• InChI: InChI=1S/C29H32F4N4O6S/c1-2-44(40,41)25-9-3-19(4-10-25)26(17-38)36-27(39)20-14-34-28(35-15-20)37-16-24(13-22(37)18-42-12-11-30)43-23-7-5-21(6-8-23)29(31,32)33/h3-10,14-15,22,24,26,38H,2,11-13,16-18H2,1H3,(H,36,39)/t22-,24+,26-/m0/s1
• InChIKey: MKIBWCFZBBKUGX-FBILRYNDSA-N
• XLogP: 3.76
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 156805119) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COCCF)nc2)cc1.

What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is MKIBWCFZBBKUGX-FBILRYNDSA-N. The full InChI is InChI=1S/C29H32F4N4O6S/c1-2-44(40,41)25-9-3-19(4-10-25)26(17-38)36-27(39)20-14-34-28(35-15-20)37-16-24(13-22(37)18-42-12-11-30)43-23-7-5-21(6-8-23)29(31,32)33/h3-10,14-15,22,24,26,38H,2,11-13,16-18H2,1H3,(H,36,39)/t22-,24+,26-/m0/s1.

What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide?

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 640.66 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 156805119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).