(2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide

C30H36F2N4O4 — CID 140784183

IUPAC(2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide
SMILES[C-]#[N+]c1cc(-c2ccc(C(=O)N3C[C@H](O)C[C@@]3(C)C(N)=O)c(F)c2)ccc1OCC1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C30H36F2N4O4/c1-29(2,32)18-35-11-9-19(10-12-35)17-40-26-8-6-21(14-25(26)34-4)20-5-7-23(24(31)13-20)27(38)36-16-22(37)15-30(36,3)28(33)39/h5-8,13-14,19,22,37H,9-12,15-18H2,1-3H3,(H2,33,39)/t22-,30+/m1/s1
InChIKeyNRNGOOUZEHSIEO-RCRUUEGKSA-N
MW554.64 g/mol
LogP4.33
Rot. Bonds8

About (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide (PubChem CID 140784183) has the molecular formula C30H36F2N4O4 and a molecular weight of 554.64 g/mol. Its IUPAC name is (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide
PubChem CID140784183
Molecular FormulaC30H36F2N4O4
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Name(2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide
SMILES[C-]#[N+]c1cc(-c2ccc(C(=O)N3C[C@H](O)C[C@@]3(C)C(N)=O)c(F)c2)ccc1OCC1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C30H36F2N4O4/c1-29(2,32)18-35-11-9-19(10-12-35)17-40-26-8-6-21(14-25(26)34-4)20-5-7-23(24(31)13-20)27(38)36-16-22(37)15-30(36,3)28(33)39/h5-8,13-14,19,22,37H,9-12,15-18H2,1-3H3,(H2,33,39)/t22-,30+/m1/s1
InChIKeyNRNGOOUZEHSIEO-RCRUUEGKSA-N
XLogP4.33
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide (CID 140784183) is (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide is [C-]#[N+]c1cc(-c2ccc(C(=O)N3C[C@H](O)C[C@@]3(C)C(N)=O)c(F)c2)ccc1OCC1CCN(CC(C)(C)F)CC1.
What is the InChIKey of (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide?
The InChIKey is NRNGOOUZEHSIEO-RCRUUEGKSA-N. The full InChI is InChI=1S/C30H36F2N4O4/c1-29(2,32)18-35-11-9-19(10-12-35)17-40-26-8-6-21(14-25(26)34-4)20-5-7-23(24(31)13-20)27(38)36-16-22(37)15-30(36,3)28(33)39/h5-8,13-14,19,22,37H,9-12,15-18H2,1-3H3,(H2,33,39)/t22-,30+/m1/s1.
What are the key properties of (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide?
(2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-isocyanophenyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140784183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).