[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone

C67H66F11N17O4 — CID 159532113

IUPAC[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESC[C@H]1[C@H](Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-c1ncccn1.Cc1ccc(C(=O)N2CCCC(N(C)c3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1.Cc1noc(-c2cc(F)ccc2C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIInChI=1S/C23H21F4N5O.C22H21F4N5O2.C22H24F3N7O/c1-14-18(31-19-9-8-15(13-30-19)23(25,26)27)7-3-12-32(14)22(33)16-5-2-6-17(24)20(16)21-28-10-4-11-29-21;1-12-18(29-19-8-5-14(11-27-19)22(24,25)26)4-3-9-31(12)21(32)16-7-6-15(23)10-17(16)20-28-13(2)30-33-20;1-14-6-8-17(20(29-14)32-27-10-11-28-32)21(33)31-12-4-5-18(15(31)2)30(3)19-9-7-16(13-26-19)22(23,24)25/h2,4-6,8-11,13-14,18H,3,7,12H2,1H3,(H,30,31);5-8,10-12,18H,3-4,9H2,1-2H3,(H,27,29);6-11,13,15,18H,4-5,12H2,1-3H3/t14-,18+;12-,18+;15-,18?/m000/s1
InChIKeyMDDAHHXEJSSRAQ-QTQVNRDTSA-N
MW1382.36 g/mol
LogP13.02
Rot. Bonds12

About [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone

[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone (PubChem CID 159532113) has the molecular formula C67H66F11N17O4 and a molecular weight of 1382.36 g/mol. Its IUPAC name is [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
PubChem CID159532113
Molecular FormulaC67H66F11N17O4
Molecular Weight1382.36 g/mol
Exact Mass1381.53
IUPAC Name[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESC[C@H]1[C@H](Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-c1ncccn1.Cc1ccc(C(=O)N2CCCC(N(C)c3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1.Cc1noc(-c2cc(F)ccc2C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIInChI=1S/C23H21F4N5O.C22H21F4N5O2.C22H24F3N7O/c1-14-18(31-19-9-8-15(13-30-19)23(25,26)27)7-3-12-32(14)22(33)16-5-2-6-17(24)20(16)21-28-10-4-11-29-21;1-12-18(29-19-8-5-14(11-27-19)22(24,25)26)4-3-9-31(12)21(32)16-7-6-15(23)10-17(16)20-28-13(2)30-33-20;1-14-6-8-17(20(29-14)32-27-10-11-28-32)21(33)31-12-4-5-18(15(31)2)30(3)19-9-7-16(13-26-19)22(23,24)25/h2,4-6,8-11,13-14,18H,3,7,12H2,1H3,(H,30,31);5-8,10-12,18H,3-4,9H2,1-2H3,(H,27,29);6-11,13,15,18H,4-5,12H2,1-3H3/t14-,18+;12-,18+;15-,18?/m000/s1
InChIKeyMDDAHHXEJSSRAQ-QTQVNRDTSA-N
XLogP13.02
TPSA235.20 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001382.36
LogP ≤ 513.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The IUPAC name of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone (CID 159532113) is [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is C[C@H]1[C@H](Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-c1ncccn1.Cc1ccc(C(=O)N2CCCC(N(C)c3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)n1.Cc1noc(-c2cc(F)ccc2C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1.
What is the InChIKey of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The InChIKey is MDDAHHXEJSSRAQ-QTQVNRDTSA-N. The full InChI is InChI=1S/C23H21F4N5O.C22H21F4N5O2.C22H24F3N7O/c1-14-18(31-19-9-8-15(13-30-19)23(25,26)27)7-3-12-32(14)22(33)16-5-2-6-17(24)20(16)21-28-10-4-11-29-21;1-12-18(29-19-8-5-14(11-27-19)22(24,25)26)4-3-9-31(12)21(32)16-7-6-15(23)10-17(16)20-28-13(2)30-33-20;1-14-6-8-17(20(29-14)32-27-10-11-28-32)21(33)31-12-4-5-18(15(31)2)30(3)19-9-7-16(13-26-19)22(23,24)25/h2,4-6,8-11,13-14,18H,3,7,12H2,1H3,(H,30,31);5-8,10-12,18H,3-4,9H2,1-2H3,(H,27,29);6-11,13,15,18H,4-5,12H2,1-3H3/t14-,18+;12-,18+;15-,18?/m000/s1.
What are the key properties of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone has a molecular weight of 1382.36 g/mol, XLogP of 13.02, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 159532113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).