tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride

C43H41ClF8N8O4 — CID 157064196

About tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride

tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride (PubChem CID 157064196) has the molecular formula C43H41ClF8N8O4 and a molecular weight of 921.29 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride
• PubChem CID: 157064196
• Molecular Formula: C43H41ClF8N8O4
• Molecular Weight: 921.29 g/mol
• Exact Mass: 920.28
• IUPAC Name: tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride
• SMILES: Cl.[C-]#[N+]c1ccc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1C(=O)OC(C)(C)C.[C-]#[N+]c1ccc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@H]1NCC[C@@H]1F
• InChI: InChI=1S/C24H24F4N4O3.C19H16F4N4O.ClH/c1-23(2,3)35-22(34)32-10-9-17(25)20(32)19(33)8-6-15-11-14(5-7-18(15)29-4)16-12-30-21(31-13-16)24(26,27)28;1-24-15-4-2-11(13-9-26-18(27-10-13)19(21,22)23)8-12(15)3-5-16(28)17-14(20)6-7-25-17;/h5,7,11-13,17,20H,6,8-10H2,1-3H3;2,4,8-10,14,17,25H,3,5-7H2;1H/t17-,20-;14-,17-;/m00./s1
• InChIKey: NEPJBZJLBUQBAR-UORCUSPRSA-N
• XLogP: 9.90
• TPSA: 135.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.29
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride?

The IUPAC name of tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride (CID 157064196) is tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride.

What is the SMILES notation for tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride?

The canonical SMILES for tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride is Cl.[C-]#[N+]c1ccc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1C(=O)OC(C)(C)C.[C-]#[N+]c1ccc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@H]1NCC[C@@H]1F.

What is the InChIKey of tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride?

The InChIKey is NEPJBZJLBUQBAR-UORCUSPRSA-N. The full InChI is InChI=1S/C24H24F4N4O3.C19H16F4N4O.ClH/c1-23(2,3)35-22(34)32-10-9-17(25)20(32)19(33)8-6-15-11-14(5-7-18(15)29-4)16-12-30-21(31-13-16)24(26,27)28;1-24-15-4-2-11(13-9-26-18(27-10-13)19(21,22)23)8-12(15)3-5-16(28)17-14(20)6-7-25-17;/h5,7,11-13,17,20H,6,8-10H2,1-3H3;2,4,8-10,14,17,25H,3,5-7H2;1H/t17-,20-;14-,17-;/m00./s1.

What are the key properties of tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride?

tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride has a molecular weight of 921.29 g/mol, XLogP of 9.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 157064196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).