(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H35F3N4O3 — CID 118734407

IUPAC(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1C(=O)NCc1ccc(CCCCCCCC)cc1
InChIInChI=1S/C21H34N4O.C2HF3O2/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)16-24-20(26)19-10-8-15-25(19)21(22)23;3-2(4,5)1(6)7/h11-14,19H,2-10,15-16H2,1H3,(H3,22,23)(H,24,26);(H,6,7)/t19-;/m0./s1
InChIKeyPTVNYNSABMCWIA-FYZYNONXSA-N
MW472.55 g/mol
LogP4.20
Rot. Bonds10

About (2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118734407) has the molecular formula C23H35F3N4O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118734407
Molecular FormulaC23H35F3N4O3
Molecular Weight472.55 g/mol
Exact Mass472.27
IUPAC Name(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1C(=O)NCc1ccc(CCCCCCCC)cc1
InChIInChI=1S/C21H34N4O.C2HF3O2/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)16-24-20(26)19-10-8-15-25(19)21(22)23;3-2(4,5)1(6)7/h11-14,19H,2-10,15-16H2,1H3,(H3,22,23)(H,24,26);(H,6,7)/t19-;/m0./s1
InChIKeyPTVNYNSABMCWIA-FYZYNONXSA-N
XLogP4.20
TPSA119.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-carbamimidoyl-N-(4-decylphenyl)pyrrolidine-2-carboxamide
CID 118734406
1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide
CID 75581341
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
(2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 46905279
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 155144649
1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 59075490
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007817

Frequently Asked Questions

What is the IUPAC name of (2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118734407) is (2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@H]1C(=O)NCc1ccc(CCCCCCCC)cc1.
What is the InChIKey of (2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PTVNYNSABMCWIA-FYZYNONXSA-N. The full InChI is InChI=1S/C21H34N4O.C2HF3O2/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)16-24-20(26)19-10-8-15-25(19)21(22)23;3-2(4,5)1(6)7/h11-14,19H,2-10,15-16H2,1H3,(H3,22,23)(H,24,26);(H,6,7)/t19-;/m0./s1.
What are the key properties of (2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.55 g/mol, XLogP of 4.20, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118734407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).