(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile

C21H21F2N3O — CID 58385814

IUPAC(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile
SMILESC[C@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C21H21F2N3O/c1-13-10-18(11-24)26(12-13)21(27)20(25)19(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,13,18-20H,10,12,25H2,1H3/t13-,18-,20-/m0/s1
InChIKeyLAKBJAGJXYLWGP-GMVOTWDCSA-N
MW369.42 g/mol
LogP3.18
Rot. Bonds4

About (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile

(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile (PubChem CID 58385814) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile
PubChem CID58385814
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile
SMILESC[C@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C21H21F2N3O/c1-13-10-18(11-24)26(12-13)21(27)20(25)19(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,13,18-20H,10,12,25H2,1H3/t13-,18-,20-/m0/s1
InChIKeyLAKBJAGJXYLWGP-GMVOTWDCSA-N
XLogP3.18
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile (CID 58385814) is (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile is C[C@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile?
The InChIKey is LAKBJAGJXYLWGP-GMVOTWDCSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-13-10-18(11-24)26(12-13)21(27)20(25)19(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,13,18-20H,10,12,25H2,1H3/t13-,18-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile has a molecular weight of 369.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 58385814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).