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

C29H30F6N4O6S — CID 166646558

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 166646558) has the molecular formula C29H30F6N4O6S and a molecular weight of 676.64 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(1,1,2-trifluoroethoxymethyl)-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-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 166646558
• Molecular Formula: C29H30F6N4O6S
• Molecular Weight: 676.64 g/mol
• Exact Mass: 676.18
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(1,1,2-trifluoroethoxymethyl)-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]3COC(F)(F)CF)nc2)cc1
• InChI: InChI=1S/C29H30F6N4O6S/c1-2-46(42,43)24-9-3-18(4-10-24)25(15-40)38-26(41)19-12-36-27(37-13-19)39-14-23(11-21(39)16-44-28(31,32)17-30)45-22-7-5-20(6-8-22)29(33,34)35/h3-10,12-13,21,23,25,40H,2,11,14-17H2,1H3,(H,38,41)/t21-,23+,25-/m0/s1
• InChIKey: AFGBEFSNJQQCCK-PWWKTKHKSA-N
• XLogP: 4.36
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.64
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(1,1,2-trifluoroethoxymethyl)-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-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 166646558) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(1,1,2-trifluoroethoxymethyl)-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-(1,1,2-trifluoroethoxymethyl)-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-(1,1,2-trifluoroethoxymethyl)-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]3COC(F)(F)CF)nc2)cc1.

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

The InChIKey is AFGBEFSNJQQCCK-PWWKTKHKSA-N. The full InChI is InChI=1S/C29H30F6N4O6S/c1-2-46(42,43)24-9-3-18(4-10-24)25(15-40)38-26(41)19-12-36-27(37-13-19)39-14-23(11-21(39)16-44-28(31,32)17-30)45-22-7-5-20(6-8-22)29(33,34)35/h3-10,12-13,21,23,25,40H,2,11,14-17H2,1H3,(H,38,41)/t21-,23+,25-/m0/s1.

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[(2S,4R)-2-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 676.64 g/mol, XLogP of 4.36, 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-(1,1,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 166646558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).