tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide

C47H41F8N5O7 — CID 175995667

About tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide

tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide (PubChem CID 175995667) has the molecular formula C47H41F8N5O7 and a molecular weight of 939.86 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide
• PubChem CID: 175995667
• Molecular Formula: C47H41F8N5O7
• Molecular Weight: 939.86 g/mol
• Exact Mass: 939.29
• IUPAC Name: tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(-c2cccc(F)c2)c1)C(=O)OC(C)(C)C.C[C@H](CO)NC(=O)c1cnc(Oc2cncc(C(F)(F)F)c2)c(-c2cccc(F)c2)c1
• InChI: InChI=1S/C26H24F4N2O4.C21H17F4N3O3/c1-15(24(34)36-25(2,3)4)32-22(33)17-13-21(16-6-5-7-19(27)12-16)23(31-14-17)35-20-10-8-18(9-11-20)26(28,29)30;1-12(11-29)28-19(30)14-6-18(13-3-2-4-16(22)5-13)20(27-8-14)31-17-7-15(9-26-10-17)21(23,24)25/h5-15H,1-4H3,(H,32,33);2-10,12,29H,11H2,1H3,(H,28,30)/t15-;12-/m11/s1
• InChIKey: KOGVLBGVRRLIBB-BFHPKYLASA-N
• XLogP: 10.36
• TPSA: 161.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.86
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide?

The IUPAC name of tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide (CID 175995667) is tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide.

What is the SMILES notation for tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide?

The canonical SMILES for tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cnc(Oc2ccc(C(F)(F)F)cc2)c(-c2cccc(F)c2)c1)C(=O)OC(C)(C)C.C[C@H](CO)NC(=O)c1cnc(Oc2cncc(C(F)(F)F)c2)c(-c2cccc(F)c2)c1.

What is the InChIKey of tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide?

The InChIKey is KOGVLBGVRRLIBB-BFHPKYLASA-N. The full InChI is InChI=1S/C26H24F4N2O4.C21H17F4N3O3/c1-15(24(34)36-25(2,3)4)32-22(33)17-13-21(16-6-5-7-19(27)12-16)23(31-14-17)35-20-10-8-18(9-11-20)26(28,29)30;1-12(11-29)28-19(30)14-6-18(13-3-2-4-16(22)5-13)20(27-8-14)31-17-7-15(9-26-10-17)21(23,24)25/h5-15H,1-4H3,(H,32,33);2-10,12,29H,11H2,1H3,(H,28,30)/t15-;12-/m11/s1.

What are the key properties of tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide?

tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide has a molecular weight of 939.86 g/mol, XLogP of 10.36, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[5-(3-fluorophenyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]propanoate;5-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]pyridine-3-carboxamide is sourced from PubChem (CID 175995667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).