1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide

C30H36F3N5O2 — CID 169246842

IUPAC1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCO[C@@H](CC)C5)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C30H36F3N5O2/c1-4-23-16-37(8-9-40-23)15-20-10-24-25(26(11-20)30(31,32)33)17-38(27(24)39)22-7-5-6-21(12-22)29(13-19(2)14-29)28(35)36(3)18-34/h5-7,10-12,18-19,23,34-35H,4,8-9,13-17H2,1-3H3/b34-18+,35-28-/t19?,23-,29?/m0/s1
InChIKeyXQVZVVHNZSCOBC-OWMUTLQUSA-N
MW555.65 g/mol
LogP5.66
Rot. Bonds7

About 1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide

1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide (PubChem CID 169246842) has the molecular formula C30H36F3N5O2 and a molecular weight of 555.65 g/mol. Its IUPAC name is 1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide.

Molecular Properties

Compound Name1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide
PubChem CID169246842
Molecular FormulaC30H36F3N5O2
Molecular Weight555.65 g/mol
Exact Mass555.28
IUPAC Name1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCO[C@@H](CC)C5)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C30H36F3N5O2/c1-4-23-16-37(8-9-40-23)15-20-10-24-25(26(11-20)30(31,32)33)17-38(27(24)39)22-7-5-6-21(12-22)29(13-19(2)14-29)28(35)36(3)18-34/h5-7,10-12,18-19,23,34-35H,4,8-9,13-17H2,1-3H3/b34-18+,35-28-/t19?,23-,29?/m0/s1
InChIKeyXQVZVVHNZSCOBC-OWMUTLQUSA-N
XLogP5.66
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.66
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 1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide?
The IUPAC name of 1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide (CID 169246842) is 1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide.
What is the SMILES notation for 1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide?
The canonical SMILES for 1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide is [H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCO[C@@H](CC)C5)cc4C(F)(F)F)C3=O)c2)CC(C)C1.
What is the InChIKey of 1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide?
The InChIKey is XQVZVVHNZSCOBC-OWMUTLQUSA-N. The full InChI is InChI=1S/C30H36F3N5O2/c1-4-23-16-37(8-9-40-23)15-20-10-24-25(26(11-20)30(31,32)33)17-38(27(24)39)22-7-5-6-21(12-22)29(13-19(2)14-29)28(35)36(3)18-34/h5-7,10-12,18-19,23,34-35H,4,8-9,13-17H2,1-3H3/b34-18+,35-28-/t19?,23-,29?/m0/s1.
What are the key properties of 1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide?
1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide has a molecular weight of 555.65 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide is sourced from PubChem (CID 169246842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).