3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane

C54H74F4N6O4 — CID 162116347

IUPAC3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane
SMILESCC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCNC2)c1.CN=C=O.CNC(=O)N1CCCC(NCC(O)CCc2cc(F)cc(F)c2)(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C27H37F2N3O2.C25H34F2N2O.C2H3NO/c1-26(2,3)20-7-5-8-21(15-20)27(11-6-12-32(18-27)25(34)30-4)31-17-24(33)10-9-19-13-22(28)16-23(29)14-19;1-24(2,3)19-6-4-7-20(14-19)25(10-5-11-28-17-25)29-16-23(30)9-8-18-12-21(26)15-22(27)13-18;1-3-2-4/h5,7-8,13-16,24,31,33H,6,9-12,17-18H2,1-4H3,(H,30,34);4,6-7,12-15,23,28-30H,5,8-11,16-17H2,1-3H3;1H3
InChIKeyZGUVVVJBMABMOA-UHFFFAOYSA-N
MW947.22 g/mol
LogP8.85
Rot. Bonds14

About 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane

3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane (PubChem CID 162116347) has the molecular formula C54H74F4N6O4 and a molecular weight of 947.22 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane
PubChem CID162116347
Molecular FormulaC54H74F4N6O4
Molecular Weight947.22 g/mol
Exact Mass946.57
IUPAC Name3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane
SMILESCC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCNC2)c1.CN=C=O.CNC(=O)N1CCCC(NCC(O)CCc2cc(F)cc(F)c2)(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C27H37F2N3O2.C25H34F2N2O.C2H3NO/c1-26(2,3)20-7-5-8-21(15-20)27(11-6-12-32(18-27)25(34)30-4)31-17-24(33)10-9-19-13-22(28)16-23(29)14-19;1-24(2,3)19-6-4-7-20(14-19)25(10-5-11-28-17-25)29-16-23(30)9-8-18-12-21(26)15-22(27)13-18;1-3-2-4/h5,7-8,13-16,24,31,33H,6,9-12,17-18H2,1-4H3,(H,30,34);4,6-7,12-15,23,28-30H,5,8-11,16-17H2,1-3H3;1H3
InChIKeyZGUVVVJBMABMOA-UHFFFAOYSA-N
XLogP8.85
TPSA138.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.22
LogP ≤ 58.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane?
The IUPAC name of 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane (CID 162116347) is 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane.
What is the SMILES notation for 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane?
The canonical SMILES for 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane is CC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCNC2)c1.CN=C=O.CNC(=O)N1CCCC(NCC(O)CCc2cc(F)cc(F)c2)(c2cccc(C(C)(C)C)c2)C1.
What is the InChIKey of 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane?
The InChIKey is ZGUVVVJBMABMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O2.C25H34F2N2O.C2H3NO/c1-26(2,3)20-7-5-8-21(15-20)27(11-6-12-32(18-27)25(34)30-4)31-17-24(33)10-9-19-13-22(28)16-23(29)14-19;1-24(2,3)19-6-4-7-20(14-19)25(10-5-11-28-17-25)29-16-23(30)9-8-18-12-21(26)15-22(27)13-18;1-3-2-4/h5,7-8,13-16,24,31,33H,6,9-12,17-18H2,1-4H3,(H,30,34);4,6-7,12-15,23,28-30H,5,8-11,16-17H2,1-3H3;1H3.
What are the key properties of 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane?
3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane has a molecular weight of 947.22 g/mol, XLogP of 8.85, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane is sourced from PubChem (CID 162116347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).