(2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C23H24F3N3O4 — CID 11554448

IUPAC(2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cccc3ccccc23)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3O2.C2HF3O2/c22-13-17-7-4-12-24(17)21(25)19-11-10-16(23-19)14-26-20-9-3-6-15-5-1-2-8-18(15)20;3-2(4,5)1(6)7/h1-3,5-6,8-9,16-17,19,23H,4,7,10-12,14H2;(H,6,7)/t16-,17+,19+;/m1./s1
InChIKeyJABBAELMBVIGCI-UVXJWDRCSA-N
MW463.46 g/mol
LogP3.49
Rot. Bonds4

About (2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 11554448) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID11554448
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name(2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cccc3ccccc23)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3O2.C2HF3O2/c22-13-17-7-4-12-24(17)21(25)19-11-10-16(23-19)14-26-20-9-3-6-15-5-1-2-8-18(15)20;3-2(4,5)1(6)7/h1-3,5-6,8-9,16-17,19,23H,4,7,10-12,14H2;(H,6,7)/t16-,17+,19+;/m1./s1
InChIKeyJABBAELMBVIGCI-UVXJWDRCSA-N
XLogP3.49
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 11554448) is (2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cccc3ccccc23)N1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is JABBAELMBVIGCI-UVXJWDRCSA-N. The full InChI is InChI=1S/C21H23N3O2.C2HF3O2/c22-13-17-7-4-12-24(17)21(25)19-11-10-16(23-19)14-26-20-9-3-6-15-5-1-2-8-18(15)20;3-2(4,5)1(6)7/h1-3,5-6,8-9,16-17,19,23H,4,7,10-12,14H2;(H,6,7)/t16-,17+,19+;/m1./s1.
What are the key properties of (2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11554448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).