3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide

C27H28F5N5O2 — CID 155450425

IUPAC3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCOCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
InChIInChI=1S/C27H28F5N5O2/c1-35(16-33)24(34)25(14-26(28,29)15-25)18-3-2-4-19(11-18)37-13-21-20(23(37)38)9-17(10-22(21)27(30,31)32)12-36-5-7-39-8-6-36/h2-4,9-11,16,33-34H,5-8,12-15H2,1H3/b33-16+,34-24-
InChIKeyXHWGFZAKHMIDTC-APTVCTCESA-N
MW549.54 g/mol
LogP4.88
Rot. Bonds6

About 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide

3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide (PubChem CID 155450425) has the molecular formula C27H28F5N5O2 and a molecular weight of 549.54 g/mol. Its IUPAC name is 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide.

Molecular Properties

Compound Name3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
PubChem CID155450425
Molecular FormulaC27H28F5N5O2
Molecular Weight549.54 g/mol
Exact Mass549.22
IUPAC Name3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCOCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
InChIInChI=1S/C27H28F5N5O2/c1-35(16-33)24(34)25(14-26(28,29)15-25)18-3-2-4-19(11-18)37-13-21-20(23(37)38)9-17(10-22(21)27(30,31)32)12-36-5-7-39-8-6-36/h2-4,9-11,16,33-34H,5-8,12-15H2,1H3/b33-16+,34-24-
InChIKeyXHWGFZAKHMIDTC-APTVCTCESA-N
XLogP4.88
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 54.88
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 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide?
The IUPAC name of 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide (CID 155450425) is 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide.
What is the SMILES notation for 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide?
The canonical SMILES for 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide is [H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCOCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide?
The InChIKey is XHWGFZAKHMIDTC-APTVCTCESA-N. The full InChI is InChI=1S/C27H28F5N5O2/c1-35(16-33)24(34)25(14-26(28,29)15-25)18-3-2-4-19(11-18)37-13-21-20(23(37)38)9-17(10-22(21)27(30,31)32)12-36-5-7-39-8-6-36/h2-4,9-11,16,33-34H,5-8,12-15H2,1H3/b33-16+,34-24-.
What are the key properties of 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide?
3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide has a molecular weight of 549.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide is sourced from PubChem (CID 155450425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).