(2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid

C57H75F5N6O10 — CID 160621632

IUPAC(2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC=O)Cc1ccccc1F.O=C(NCc1ccccc1)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34FN3O4.C15H20FNO3.C12H16N2O.C2HF3O2.CH4/c1-27(2,3)35-26(34)30-21(16-20-12-7-8-13-22(20)28)17-24(32)31-15-9-14-23(31)25(33)29-18-19-10-5-4-6-11-19;1-15(2,3)20-14(19)17-12(8-9-18)10-11-6-4-5-7-13(11)16;15-12(11-7-4-8-13-11)14-9-10-5-2-1-3-6-10;3-2(4,5)1(6)7;/h4-8,10-13,21,23H,9,14-18H2,1-3H3,(H,29,33)(H,30,34);4-7,9,12H,8,10H2,1-3H3,(H,17,19);1-3,5-6,11,13H,4,7-9H2,(H,14,15);(H,6,7);1H4/t21-,23+;12-;11-;;/m100../s1
InChIKeyPWZRIZPWRKCXRH-FODKXOQPSA-N
MW1099.25 g/mol
LogP9.13
Rot. Bonds16

About (2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid

(2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid (PubChem CID 160621632) has the molecular formula C57H75F5N6O10 and a molecular weight of 1099.25 g/mol. Its IUPAC name is (2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid
PubChem CID160621632
Molecular FormulaC57H75F5N6O10
Molecular Weight1099.25 g/mol
Exact Mass1098.55
IUPAC Name(2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC=O)Cc1ccccc1F.O=C(NCc1ccccc1)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34FN3O4.C15H20FNO3.C12H16N2O.C2HF3O2.CH4/c1-27(2,3)35-26(34)30-21(16-20-12-7-8-13-22(20)28)17-24(32)31-15-9-14-23(31)25(33)29-18-19-10-5-4-6-11-19;1-15(2,3)20-14(19)17-12(8-9-18)10-11-6-4-5-7-13(11)16;15-12(11-7-4-8-13-11)14-9-10-5-2-1-3-6-10;3-2(4,5)1(6)7;/h4-8,10-13,21,23H,9,14-18H2,1-3H3,(H,29,33)(H,30,34);4-7,9,12H,8,10H2,1-3H3,(H,17,19);1-3,5-6,11,13H,4,7-9H2,(H,14,15);(H,6,7);1H4/t21-,23+;12-;11-;;/m100../s1
InChIKeyPWZRIZPWRKCXRH-FODKXOQPSA-N
XLogP9.13
TPSA221.57 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.25
LogP ≤ 59.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid (CID 160621632) is (2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid is C.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F.CC(C)(C)OC(=O)N[C@@H](CC=O)Cc1ccccc1F.O=C(NCc1ccccc1)[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid?
The InChIKey is PWZRIZPWRKCXRH-FODKXOQPSA-N. The full InChI is InChI=1S/C27H34FN3O4.C15H20FNO3.C12H16N2O.C2HF3O2.CH4/c1-27(2,3)35-26(34)30-21(16-20-12-7-8-13-22(20)28)17-24(32)31-15-9-14-23(31)25(33)29-18-19-10-5-4-6-11-19;1-15(2,3)20-14(19)17-12(8-9-18)10-11-6-4-5-7-13(11)16;15-12(11-7-4-8-13-11)14-9-10-5-2-1-3-6-10;3-2(4,5)1(6)7;/h4-8,10-13,21,23H,9,14-18H2,1-3H3,(H,29,33)(H,30,34);4-7,9,12H,8,10H2,1-3H3,(H,17,19);1-3,5-6,11,13H,4,7-9H2,(H,14,15);(H,6,7);1H4/t21-,23+;12-;11-;;/m100../s1.
What are the key properties of (2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid?
(2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1099.25 g/mol, XLogP of 9.13, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzylpyrrolidine-2-carboxamide;tert-butyl N-[(2R)-4-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160621632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).