N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide

C31H34F4N2O6S — CID 157122860

About N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide

N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide (PubChem CID 157122860) has the molecular formula C31H34F4N2O6S and a molecular weight of 638.68 g/mol. Its IUPAC name is N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide
• PubChem CID: 157122860
• Molecular Formula: C31H34F4N2O6S
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.21
• IUPAC Name: N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide
• SMILES: COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NS(C)(=O)=O)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/C31H34F4N2O6S/c1-18-14-19(6-10-23(18)32)24-16-21(29(2,3)37-44(5,40)41)17-28(36-24)30(39,31(33,34)35)13-12-25(38)20-7-11-26(27(15-20)42-4)43-22-8-9-22/h6-7,10-11,14-17,22,37,39H,8-9,12-13H2,1-5H3
• InChIKey: DZQHSQPJFJUTLR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide?

The IUPAC name of N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide (CID 157122860) is N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide?

The canonical SMILES for N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide is COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NS(C)(=O)=O)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OC1CC1.

What is the InChIKey of N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide?

The InChIKey is DZQHSQPJFJUTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N2O6S/c1-18-14-19(6-10-23(18)32)24-16-21(29(2,3)37-44(5,40)41)17-28(36-24)30(39,31(33,34)35)13-12-25(38)20-7-11-26(27(15-20)42-4)43-22-8-9-22/h6-7,10-11,14-17,22,37,39H,8-9,12-13H2,1-5H3.

What are the key properties of N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide?

N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide has a molecular weight of 638.68 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 157122860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).