2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C31H36F6N6O — CID 155725550

IUPAC2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESFC(F)F.O=C1c2cc(CN3CCCCC3)cc(C(F)(F)F)c2CN1c1ccccc1.[H]/N=C(/CC1CC(C#N)C1)N(C)/C=N/[H]
InChIInChI=1S/C21H21F3N2O.C9H14N4.CHF3/c22-21(23,24)19-12-15(13-25-9-5-2-6-10-25)11-17-18(19)14-26(20(17)27)16-7-3-1-4-8-16;1-13(6-11)9(12)4-7-2-8(3-7)5-10;2-1(3)4/h1,3-4,7-8,11-12H,2,5-6,9-10,13-14H2;6-8,11-12H,2-4H2,1H3;1H/b;11-6+,12-9-;
InChIKeyYVSMMGVDEYILNS-IONUXSIDSA-N
MW622.66 g/mol
LogP7.47
Rot. Bonds6

About 2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155725550) has the molecular formula C31H36F6N6O and a molecular weight of 622.66 g/mol. Its IUPAC name is 2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155725550
Molecular FormulaC31H36F6N6O
Molecular Weight622.66 g/mol
Exact Mass622.29
IUPAC Name2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESFC(F)F.O=C1c2cc(CN3CCCCC3)cc(C(F)(F)F)c2CN1c1ccccc1.[H]/N=C(/CC1CC(C#N)C1)N(C)/C=N/[H]
InChIInChI=1S/C21H21F3N2O.C9H14N4.CHF3/c22-21(23,24)19-12-15(13-25-9-5-2-6-10-25)11-17-18(19)14-26(20(17)27)16-7-3-1-4-8-16;1-13(6-11)9(12)4-7-2-8(3-7)5-10;2-1(3)4/h1,3-4,7-8,11-12H,2,5-6,9-10,13-14H2;6-8,11-12H,2-4H2,1H3;1H/b;11-6+,12-9-;
InChIKeyYVSMMGVDEYILNS-IONUXSIDSA-N
XLogP7.47
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.66
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155725550) is 2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is FC(F)F.O=C1c2cc(CN3CCCCC3)cc(C(F)(F)F)c2CN1c1ccccc1.[H]/N=C(/CC1CC(C#N)C1)N(C)/C=N/[H].
What is the InChIKey of 2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YVSMMGVDEYILNS-IONUXSIDSA-N. The full InChI is InChI=1S/C21H21F3N2O.C9H14N4.CHF3/c22-21(23,24)19-12-15(13-25-9-5-2-6-10-25)11-17-18(19)14-26(20(17)27)16-7-3-1-4-8-16;1-13(6-11)9(12)4-7-2-8(3-7)5-10;2-1(3)4/h1,3-4,7-8,11-12H,2,5-6,9-10,13-14H2;6-8,11-12H,2-4H2,1H3;1H/b;11-6+,12-9-;.
What are the key properties of 2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 622.66 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanocyclobutyl)-N-methanimidoyl-N-methylethanimidamide;fluoroform;2-phenyl-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155725550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).