N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane

C98H97F8N17O16 — CID 160872781

IUPACN-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane
SMILESC.CC1=NCC(C(=O)N2CCC(Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3C#N)C(F)(F)C2)=N1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1OC1CCN(C(=O)CO)CC1(F)F.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1OC1CCN(C(=O)[C@@H](O)CO)CC1(F)F.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1OC1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C26H24F2N6O3.C24H24F2N4O5.C24H23F2N3O4.C23H22F2N4O4.CH4/c1-15-31-13-21(32-15)25(36)34-9-7-23(26(27,28)14-34)37-22-5-4-17(10-18(22)12-29)20-11-19(6-8-30-20)33-24(35)16-2-3-16;25-24(26)13-30(23(34)19(32)12-31)8-6-21(24)35-20-4-3-15(9-16(20)11-27)18-10-17(5-7-28-18)29-22(33)14-1-2-14;25-24(26)14-29(22(31)13-30)9-8-21(24)33-20-7-6-17(10-18(20)12-27)16-2-1-3-19(11-16)28-23(32)15-4-5-15;24-23(25)13-29(21(31)12-30)8-6-20(23)33-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(32)14-1-2-14;/h4-6,8,10-11,16,23H,2-3,7,9,13-14H2,1H3,(H,30,33,35);3-5,7,9-10,14,19,21,31-32H,1-2,6,8,12-13H2,(H,28,29,33);1-3,6-7,10-11,15,21,30H,4-5,8-9,13-14H2,(H,28,32);3-5,7,9-10,14,20,30H,1-2,6,8,12-13H2,(H,27,28,32);1H4/t;19-,21?;;;/m.0.../s1
InChIKeySLYYPQDHCWZGOG-YHIDRDFDSA-N
MW1920.94 g/mol
LogP11.79
Rot. Bonds25

About N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane

N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane (PubChem CID 160872781) has the molecular formula C98H97F8N17O16 and a molecular weight of 1920.94 g/mol. Its IUPAC name is N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane.

Molecular Properties

Compound NameN-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane
PubChem CID160872781
Molecular FormulaC98H97F8N17O16
Molecular Weight1920.94 g/mol
Exact Mass1919.72
IUPAC NameN-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane
SMILESC.CC1=NCC(C(=O)N2CCC(Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3C#N)C(F)(F)C2)=N1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1OC1CCN(C(=O)CO)CC1(F)F.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1OC1CCN(C(=O)[C@@H](O)CO)CC1(F)F.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1OC1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C26H24F2N6O3.C24H24F2N4O5.C24H23F2N3O4.C23H22F2N4O4.CH4/c1-15-31-13-21(32-15)25(36)34-9-7-23(26(27,28)14-34)37-22-5-4-17(10-18(22)12-29)20-11-19(6-8-30-20)33-24(35)16-2-3-16;25-24(26)13-30(23(34)19(32)12-31)8-6-21(24)35-20-4-3-15(9-16(20)11-27)18-10-17(5-7-28-18)29-22(33)14-1-2-14;25-24(26)14-29(22(31)13-30)9-8-21(24)33-20-7-6-17(10-18(20)12-27)16-2-1-3-19(11-16)28-23(32)15-4-5-15;24-23(25)13-29(21(31)12-30)8-6-20(23)33-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(32)14-1-2-14;/h4-6,8,10-11,16,23H,2-3,7,9,13-14H2,1H3,(H,30,33,35);3-5,7,9-10,14,19,21,31-32H,1-2,6,8,12-13H2,(H,28,29,33);1-3,6-7,10-11,15,21,30H,4-5,8-9,13-14H2,(H,28,32);3-5,7,9-10,14,20,30H,1-2,6,8,12-13H2,(H,27,28,32);1H4/t;19-,21?;;;/m.0.../s1
InChIKeySLYYPQDHCWZGOG-YHIDRDFDSA-N
XLogP11.79
TPSA474.03 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001920.94
LogP ≤ 511.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane?
The IUPAC name of N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane (CID 160872781) is N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane.
What is the SMILES notation for N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane?
The canonical SMILES for N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane is C.CC1=NCC(C(=O)N2CCC(Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3C#N)C(F)(F)C2)=N1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1OC1CCN(C(=O)CO)CC1(F)F.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1OC1CCN(C(=O)[C@@H](O)CO)CC1(F)F.N#Cc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1OC1CCN(C(=O)CO)CC1(F)F.
What is the InChIKey of N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane?
The InChIKey is SLYYPQDHCWZGOG-YHIDRDFDSA-N. The full InChI is InChI=1S/C26H24F2N6O3.C24H24F2N4O5.C24H23F2N3O4.C23H22F2N4O4.CH4/c1-15-31-13-21(32-15)25(36)34-9-7-23(26(27,28)14-34)37-22-5-4-17(10-18(22)12-29)20-11-19(6-8-30-20)33-24(35)16-2-3-16;25-24(26)13-30(23(34)19(32)12-31)8-6-21(24)35-20-4-3-15(9-16(20)11-27)18-10-17(5-7-28-18)29-22(33)14-1-2-14;25-24(26)14-29(22(31)13-30)9-8-21(24)33-20-7-6-17(10-18(20)12-27)16-2-1-3-19(11-16)28-23(32)15-4-5-15;24-23(25)13-29(21(31)12-30)8-6-20(23)33-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(32)14-1-2-14;/h4-6,8,10-11,16,23H,2-3,7,9,13-14H2,1H3,(H,30,33,35);3-5,7,9-10,14,19,21,31-32H,1-2,6,8,12-13H2,(H,28,29,33);1-3,6-7,10-11,15,21,30H,4-5,8-9,13-14H2,(H,28,32);3-5,7,9-10,14,20,30H,1-2,6,8,12-13H2,(H,27,28,32);1H4/t;19-,21?;;;/m.0.../s1.
What are the key properties of N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane?
N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane has a molecular weight of 1920.94 g/mol, XLogP of 11.79, 25 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[3,3-difluoro-1-(2-methyl-4H-imidazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;N-[2-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;methane is sourced from PubChem (CID 160872781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).