[5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C48H51F6N10O4+ — CID 123406293

IUPAC[5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2cc(C)[n+](C3CCN(C(=O)c4cc(C)ccc4-c4nc(C)no4)C(CNc4ncc(C(F)(F)F)cn4)C3C)o2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C48H51F6N10O4/c1-26-9-12-34(36(18-26)44(65)62-16-7-8-28(3)39(62)24-56-42-14-11-32(21-55-42)47(49,50)51)41-20-29(4)64(68-41)38-15-17-63(40(30(38)5)25-59-46-57-22-33(23-58-46)48(52,53)54)45(66)37-19-27(2)10-13-35(37)43-60-31(6)61-67-43/h9-14,18-23,28,30,38-40H,7-8,15-17,24-25H2,1-6H3,(H,55,56)(H,57,58,59)/q+1
InChIKeyFUZCSMPXYLNSNH-UHFFFAOYSA-N
MW945.99 g/mol
LogP9.30
Rot. Bonds11

About [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123406293) has the molecular formula C48H51F6N10O4+ and a molecular weight of 945.99 g/mol. Its IUPAC name is [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123406293
Molecular FormulaC48H51F6N10O4+
Molecular Weight945.99 g/mol
Exact Mass945.40
IUPAC Name[5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2cc(C)[n+](C3CCN(C(=O)c4cc(C)ccc4-c4nc(C)no4)C(CNc4ncc(C(F)(F)F)cn4)C3C)o2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C48H51F6N10O4/c1-26-9-12-34(36(18-26)44(65)62-16-7-8-28(3)39(62)24-56-42-14-11-32(21-55-42)47(49,50)51)41-20-29(4)64(68-41)38-15-17-63(40(30(38)5)25-59-46-57-22-33(23-58-46)48(52,53)54)45(66)37-19-27(2)10-13-35(37)43-60-31(6)61-67-43/h9-14,18-23,28,30,38-40H,7-8,15-17,24-25H2,1-6H3,(H,55,56)(H,57,58,59)/q+1
InChIKeyFUZCSMPXYLNSNH-UHFFFAOYSA-N
XLogP9.30
TPSA159.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.99
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[(3S,4S)-1-cyclohexyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 141678177
US11306078, Example 1.002a
CID 141677916
US11306078, Example 4.096
CID 141677917
US11306078, Example 2.068
CID 141677997
US11306078, Example 4.080a
CID 141678050
US11306078, Example 4.078b
CID 141678117
US11306078, Example 2.071
CID 141678154
US11306078, Example 1.063
CID 141748966
US11306078, Example 1.034
CID 141748987
US11306078, Example 1.032
CID 141749021
US11306078, Example 1.193a
CID 156688587
US11306078, Example 1.002
CID 164607284

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 123406293) is [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-c2cc(C)[n+](C3CCN(C(=O)c4cc(C)ccc4-c4nc(C)no4)C(CNc4ncc(C(F)(F)F)cn4)C3C)o2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is FUZCSMPXYLNSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51F6N10O4/c1-26-9-12-34(36(18-26)44(65)62-16-7-8-28(3)39(62)24-56-42-14-11-32(21-55-42)47(49,50)51)41-20-29(4)64(68-41)38-15-17-63(40(30(38)5)25-59-46-57-22-33(23-58-46)48(52,53)54)45(66)37-19-27(2)10-13-35(37)43-60-31(6)61-67-43/h9-14,18-23,28,30,38-40H,7-8,15-17,24-25H2,1-6H3,(H,55,56)(H,57,58,59)/q+1.
What are the key properties of [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 945.99 g/mol, XLogP of 9.30, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123406293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).