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

C28H30F5N5O2 — CID 165408499

IUPAC3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-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(CN5CCO[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
InChIInChI=1S/C28H30F5N5O2/c1-17-11-37(6-7-40-17)12-18-8-21-22(23(9-18)28(31,32)33)13-38(24(21)39)20-5-3-4-19(10-20)26(14-27(29,30)15-26)25(35)36(2)16-34/h3-5,8-10,16-17,34-35H,6-7,11-15H2,1-2H3/b34-16+,35-25-/t17-/m1/s1
InChIKeyKXNLEIUGPDEMPN-MNJHEBCSSA-N
MW563.57 g/mol
LogP5.27
Rot. Bonds6

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

3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide (PubChem CID 165408499) has the molecular formula C28H30F5N5O2 and a molecular weight of 563.57 g/mol. Its IUPAC name is 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-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-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
PubChem CID165408499
Molecular FormulaC28H30F5N5O2
Molecular Weight563.57 g/mol
Exact Mass563.23
IUPAC Name3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-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(CN5CCO[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
InChIInChI=1S/C28H30F5N5O2/c1-17-11-37(6-7-40-17)12-18-8-21-22(23(9-18)28(31,32)33)13-38(24(21)39)20-5-3-4-19(10-20)26(14-27(29,30)15-26)25(35)36(2)16-34/h3-5,8-10,16-17,34-35H,6-7,11-15H2,1-2H3/b34-16+,35-25-/t17-/m1/s1
InChIKeyKXNLEIUGPDEMPN-MNJHEBCSSA-N
XLogP5.27
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.57
LogP ≤ 55.27
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-[[(2R)-2-methylmorpholin-4-yl]methyl]-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-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide (CID 165408499) is 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-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-[[(2R)-2-methylmorpholin-4-yl]methyl]-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-[[(2R)-2-methylmorpholin-4-yl]methyl]-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(CN5CCO[C@H](C)C5)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-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide?
The InChIKey is KXNLEIUGPDEMPN-MNJHEBCSSA-N. The full InChI is InChI=1S/C28H30F5N5O2/c1-17-11-37(6-7-40-17)12-18-8-21-22(23(9-18)28(31,32)33)13-38(24(21)39)20-5-3-4-19(10-20)26(14-27(29,30)15-26)25(35)36(2)16-34/h3-5,8-10,16-17,34-35H,6-7,11-15H2,1-2H3/b34-16+,35-25-/t17-/m1/s1.
What are the key properties of 3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide?
3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide has a molecular weight of 563.57 g/mol, XLogP of 5.27, 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-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide is sourced from PubChem (CID 165408499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).