(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H26F4N4O3 — CID 123299981

IUPAC(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILES[H]/N=C/C(/C=N/C)[C@@H]1[C@@H](C(=O)Nc2ccc(F)c(OC(F)(F)F)c2)c2ccccc2C(=O)N1CC(C)C
InChIInChI=1S/C25H26F4N4O3/c1-14(2)13-33-22(15(11-30)12-31-3)21(17-6-4-5-7-18(17)24(33)35)23(34)32-16-8-9-19(26)20(10-16)36-25(27,28)29/h4-12,14-15,21-22,30H,13H2,1-3H3,(H,32,34)/b30-11+,31-12+/t15?,21-,22+/m0/s1
InChIKeyLGBGQHZVMOLPFG-OEEQREFZSA-N
MW506.50 g/mol
LogP4.89
Rot. Bonds8

About (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 123299981) has the molecular formula C25H26F4N4O3 and a molecular weight of 506.50 g/mol. Its IUPAC name is (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID123299981
Molecular FormulaC25H26F4N4O3
Molecular Weight506.50 g/mol
Exact Mass506.19
IUPAC Name(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILES[H]/N=C/C(/C=N/C)[C@@H]1[C@@H](C(=O)Nc2ccc(F)c(OC(F)(F)F)c2)c2ccccc2C(=O)N1CC(C)C
InChIInChI=1S/C25H26F4N4O3/c1-14(2)13-33-22(15(11-30)12-31-3)21(17-6-4-5-7-18(17)24(33)35)23(34)32-16-8-9-19(26)20(10-16)36-25(27,28)29/h4-12,14-15,21-22,30H,13H2,1-3H3,(H,32,34)/b30-11+,31-12+/t15?,21-,22+/m0/s1
InChIKeyLGBGQHZVMOLPFG-OEEQREFZSA-N
XLogP4.89
TPSA94.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 123299981) is (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is [H]/N=C/C(/C=N/C)[C@@H]1[C@@H](C(=O)Nc2ccc(F)c(OC(F)(F)F)c2)c2ccccc2C(=O)N1CC(C)C.
What is the InChIKey of (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is LGBGQHZVMOLPFG-OEEQREFZSA-N. The full InChI is InChI=1S/C25H26F4N4O3/c1-14(2)13-33-22(15(11-30)12-31-3)21(17-6-4-5-7-18(17)24(33)35)23(34)32-16-8-9-19(26)20(10-16)36-25(27,28)29/h4-12,14-15,21-22,30H,13H2,1-3H3,(H,32,34)/b30-11+,31-12+/t15?,21-,22+/m0/s1.
What are the key properties of (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 506.50 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 123299981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).