N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide

C26H27F3N4O4S — CID 146298006

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 146298006) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 146298006
• Molecular Formula: C26H27F3N4O4S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.17
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)nc2)cc1
• InChI: InChI=1S/C26H27F3N4O4S/c1-2-38(36,37)22-9-5-18(6-10-22)23(16-34)32-24(35)20-13-30-25(31-14-20)33-12-11-19(15-33)17-3-7-21(8-4-17)26(27,28)29/h3-10,13-14,19,23,34H,2,11-12,15-16H2,1H3,(H,32,35)/t19?,23-/m0/s1
• InChIKey: HGVXQHDJMXLENS-BVHINDKJSA-N
• XLogP: 3.75
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 146298006) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)nc2)cc1.

What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is HGVXQHDJMXLENS-BVHINDKJSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-2-38(36,37)22-9-5-18(6-10-22)23(16-34)32-24(35)20-13-30-25(31-14-20)33-12-11-19(15-33)17-3-7-21(8-4-17)26(27,28)29/h3-10,13-14,19,23,34H,2,11-12,15-16H2,1H3,(H,32,35)/t19?,23-/m0/s1.

What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146298006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).